1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide

C129H131Cl2F2N11O12 — CID 161066087

IUPAC1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide
SMILESCC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1F.CC(C)C(=O)Cc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)cc1.CC(C)C(=O)Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1.CC(C)C(=O)Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1.CC(C)C(=O)Cc1ccc2c(c1)CCCN2C(=O)c1cn(C)c2ccccc12.Cc1cc(CC(=O)C(C)C)ccc1NC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C24H26N2O2.C23H23NO2.C22H24N2O2.C21H20ClFN2O2.C21H22N2O2.C18H16ClFN2O2/c1-16(2)23(27)14-17-10-11-21-18(13-17)7-6-12-26(21)24(28)20-15-25(3)22-9-5-4-8-19(20)22;1-16(2)23(26)14-17-8-10-18(11-9-17)22(25)13-12-19-15-24(3)21-7-5-4-6-20(19)21;1-14(2)21(25)12-16-9-10-19(15(3)11-16)23-22(26)18-13-24(4)20-8-6-5-7-17(18)20;1-12(2)20(26)9-13-8-16(22)18(10-17(13)23)24-21(27)15-11-25(3)19-7-5-4-6-14(15)19;1-14(2)20(24)12-15-8-10-16(11-9-15)22-21(25)18-13-23(3)19-7-5-4-6-17(18)19;1-10(2)16(23)8-11-3-5-14(13(19)7-11)21-18-22-15-9-12(20)4-6-17(15)24-18/h4-5,8-11,13,15-16H,6-7,12,14H2,1-3H3;4-13,15-16H,14H2,1-3H3;5-11,13-14H,12H2,1-4H3,(H,23,26);4-8,10-12H,9H2,1-3H3,(H,24,27);4-11,13-14H,12H2,1-3H3,(H,22,25);3-7,9-10H,8H2,1-2H3,(H,21,22)/b;13-12+;;;;
InChIKeyUEARJWOKBGQWFL-BLIABCBGSA-N
MW2136.43 g/mol
LogP28.21
Rot. Bonds30

About 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide

1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide (PubChem CID 161066087) has the molecular formula C129H131Cl2F2N11O12 and a molecular weight of 2136.43 g/mol. Its IUPAC name is 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide
PubChem CID161066087
Molecular FormulaC129H131Cl2F2N11O12
Molecular Weight2136.43 g/mol
Exact Mass2133.93
IUPAC Name1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide
SMILESCC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1F.CC(C)C(=O)Cc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)cc1.CC(C)C(=O)Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1.CC(C)C(=O)Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1.CC(C)C(=O)Cc1ccc2c(c1)CCCN2C(=O)c1cn(C)c2ccccc12.Cc1cc(CC(=O)C(C)C)ccc1NC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C24H26N2O2.C23H23NO2.C22H24N2O2.C21H20ClFN2O2.C21H22N2O2.C18H16ClFN2O2/c1-16(2)23(27)14-17-10-11-21-18(13-17)7-6-12-26(21)24(28)20-15-25(3)22-9-5-4-8-19(20)22;1-16(2)23(26)14-17-8-10-18(11-9-17)22(25)13-12-19-15-24(3)21-7-5-4-6-20(19)21;1-14(2)21(25)12-16-9-10-19(15(3)11-16)23-22(26)18-13-24(4)20-8-6-5-7-17(18)20;1-12(2)20(26)9-13-8-16(22)18(10-17(13)23)24-21(27)15-11-25(3)19-7-5-4-6-14(15)19;1-14(2)20(24)12-15-8-10-16(11-9-15)22-21(25)18-13-23(3)19-7-5-4-6-17(18)19;1-10(2)16(23)8-11-3-5-14(13(19)7-11)21-18-22-15-9-12(20)4-6-17(15)24-18/h4-5,8-11,13,15-16H,6-7,12,14H2,1-3H3;4-13,15-16H,14H2,1-3H3;5-11,13-14H,12H2,1-4H3,(H,23,26);4-8,10-12H,9H2,1-3H3,(H,24,27);4-11,13-14H,12H2,1-3H3,(H,22,25);3-7,9-10H,8H2,1-2H3,(H,21,22)/b;13-12+;;;;
InChIKeyUEARJWOKBGQWFL-BLIABCBGSA-N
XLogP28.21
TPSA289.81 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002136.43
LogP ≤ 528.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide?
The IUPAC name of 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide (CID 161066087) is 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide is CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1F.CC(C)C(=O)Cc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)cc1.CC(C)C(=O)Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1.CC(C)C(=O)Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1.CC(C)C(=O)Cc1ccc2c(c1)CCCN2C(=O)c1cn(C)c2ccccc12.Cc1cc(CC(=O)C(C)C)ccc1NC(=O)c1cn(C)c2ccccc12.
What is the InChIKey of 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide?
The InChIKey is UEARJWOKBGQWFL-BLIABCBGSA-N. The full InChI is InChI=1S/C24H26N2O2.C23H23NO2.C22H24N2O2.C21H20ClFN2O2.C21H22N2O2.C18H16ClFN2O2/c1-16(2)23(27)14-17-10-11-21-18(13-17)7-6-12-26(21)24(28)20-15-25(3)22-9-5-4-8-19(20)22;1-16(2)23(26)14-17-8-10-18(11-9-17)22(25)13-12-19-15-24(3)21-7-5-4-6-20(19)21;1-14(2)21(25)12-16-9-10-19(15(3)11-16)23-22(26)18-13-24(4)20-8-6-5-7-17(18)20;1-12(2)20(26)9-13-8-16(22)18(10-17(13)23)24-21(27)15-11-25(3)19-7-5-4-6-14(15)19;1-14(2)20(24)12-15-8-10-16(11-9-15)22-21(25)18-13-23(3)19-7-5-4-6-17(18)19;1-10(2)16(23)8-11-3-5-14(13(19)7-11)21-18-22-15-9-12(20)4-6-17(15)24-18/h4-5,8-11,13,15-16H,6-7,12,14H2,1-3H3;4-13,15-16H,14H2,1-3H3;5-11,13-14H,12H2,1-4H3,(H,23,26);4-8,10-12H,9H2,1-3H3,(H,24,27);4-11,13-14H,12H2,1-3H3,(H,22,25);3-7,9-10H,8H2,1-2H3,(H,21,22)/b;13-12+;;;;.
What are the key properties of 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide?
1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide has a molecular weight of 2136.43 g/mol, XLogP of 28.21, 30 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindole-3-carboxamide;3-methyl-1-[1-(1-methylindole-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]butan-2-one;3-methyl-1-[4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]butan-2-one;1-methyl-N-[2-methyl-4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide;1-methyl-N-[4-(3-methyl-2-oxobutyl)phenyl]indole-3-carboxamide is sourced from PubChem (CID 161066087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).