4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C80H74BBrF6N8O5 — CID 159925762

IUPAC4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESBrc1cccc2[nH]ccc12.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4cccc(-c5cccc(F)c5F)c43)c(C)c2C1=O.Fc1cccc(-c2cccc3[nH]ccc23)c1F.O=C1Cc2c(cccc2-c2cccc(F)c2F)N1
InChIInChI=1S/C30H32F2N4O2.C14H18BNO2.C14H9F2NO.C14H9F2N.C8H6BrN/c1-4-35(5-2)15-16-36-14-8-13-23-26(30(36)38)18(3)25(33-23)17-21-27-19(9-7-12-24(27)34-29(21)37)20-10-6-11-22(31)28(20)32;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;15-11-5-1-4-9(14(11)16)8-3-2-6-12-10(8)7-13(18)17-12;15-12-5-1-4-11(14(12)16)9-3-2-6-13-10(9)7-8-17-13;9-7-2-1-3-8-6(7)4-5-10-8/h6-7,9-12,17,33H,4-5,8,13-16H2,1-3H3,(H,34,37);5-9,16H,1-4H3;1-6H,7H2,(H,17,18);1-8,17H;1-5,10H/b21-17-;;;;
InChIKeyNYZLLCMEKMNFEY-NEHFJTNRSA-N
MW1432.23 g/mol
LogP18.13
Rot. Bonds10

About 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 159925762) has the molecular formula C80H74BBrF6N8O5 and a molecular weight of 1432.23 g/mol. Its IUPAC name is 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID159925762
Molecular FormulaC80H74BBrF6N8O5
Molecular Weight1432.23 g/mol
Exact Mass1430.50
IUPAC Name4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESBrc1cccc2[nH]ccc12.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4cccc(-c5cccc(F)c5F)c43)c(C)c2C1=O.Fc1cccc(-c2cccc3[nH]ccc23)c1F.O=C1Cc2c(cccc2-c2cccc(F)c2F)N1
InChIInChI=1S/C30H32F2N4O2.C14H18BNO2.C14H9F2NO.C14H9F2N.C8H6BrN/c1-4-35(5-2)15-16-36-14-8-13-23-26(30(36)38)18(3)25(33-23)17-21-27-19(9-7-12-24(27)34-29(21)37)20-10-6-11-22(31)28(20)32;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;15-11-5-1-4-9(14(11)16)8-3-2-6-12-10(8)7-13(18)17-12;15-12-5-1-4-11(14(12)16)9-3-2-6-13-10(9)7-8-17-13;9-7-2-1-3-8-6(7)4-5-10-8/h6-7,9-12,17,33H,4-5,8,13-16H2,1-3H3,(H,34,37);5-9,16H,1-4H3;1-6H,7H2,(H,17,18);1-8,17H;1-5,10H/b21-17-;;;;
InChIKeyNYZLLCMEKMNFEY-NEHFJTNRSA-N
XLogP18.13
TPSA163.37 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.23
LogP ≤ 518.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole with MolForge

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Related Compounds

tert-butyl N-[2-[(6-bromo-1H-indole-3-carbonyl)amino]-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-[(6-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate
CID 157076796
N-[[1-[2-(1-benzoyl-4-fluoroindol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-1H-indol-3-yl)-2-oxoacetamide;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
CID 157383629
4-bromo-1H-indole;bis(5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 159023847
2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-bromo-1H-indole-7-carboxamide;2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[3-[[4-(difluoromethyl)benzoyl]amino]-2-methylphenyl]-1H-indole-7-carboxamide;4-(difluoromethyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 160239125
4-bromo-1H-indole-7-carbonitrile;4-bromo-1H-indole-7-carboxamide;4-methyl-1H-indole-7-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxamide
CID 160275630
tert-butyl N-[2-[(6-bromo-1H-indole-3-carbonyl)amino]-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate;tert-butyl N-[2-(1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate
CID 161713850
2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 163865373

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 159925762) is 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is Brc1cccc2[nH]ccc12.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4cccc(-c5cccc(F)c5F)c43)c(C)c2C1=O.Fc1cccc(-c2cccc3[nH]ccc23)c1F.O=C1Cc2c(cccc2-c2cccc(F)c2F)N1.
What is the InChIKey of 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is NYZLLCMEKMNFEY-NEHFJTNRSA-N. The full InChI is InChI=1S/C30H32F2N4O2.C14H18BNO2.C14H9F2NO.C14H9F2N.C8H6BrN/c1-4-35(5-2)15-16-36-14-8-13-23-26(30(36)38)18(3)25(33-23)17-21-27-19(9-7-12-24(27)34-29(21)37)20-10-6-11-22(31)28(20)32;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;15-11-5-1-4-9(14(11)16)8-3-2-6-12-10(8)7-13(18)17-12;15-12-5-1-4-11(14(12)16)9-3-2-6-13-10(9)7-8-17-13;9-7-2-1-3-8-6(7)4-5-10-8/h6-7,9-12,17,33H,4-5,8,13-16H2,1-3H3,(H,34,37);5-9,16H,1-4H3;1-6H,7H2,(H,17,18);1-8,17H;1-5,10H/b21-17-;;;;.
What are the key properties of 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 1432.23 g/mol, XLogP of 18.13, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 159925762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).