1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide

C54H55FN4O2 — CID 154688134

IUPAC1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1ccccc1Cn1c(C)c(C)c2cc(C(=O)NCc3ccc(-c4cccc(Cn5c(C)c(C)c6cc(C(=O)NCC7C=CC=C(F)C7C)ccc65)c4C)c(C)c3)ccc21
InChIInChI=1S/C54H55FN4O2/c1-32-13-9-10-14-44(32)30-58-38(7)34(3)48-26-41(20-23-51(48)58)53(60)56-28-40-19-22-46(33(2)25-40)47-17-11-16-45(36(47)5)31-59-39(8)35(4)49-27-42(21-24-52(49)59)54(61)57-29-43-15-12-18-50(55)37(43)6/h9-27,37,43H,28-31H2,1-8H3,(H,56,60)(H,57,61)
InChIKeyLSDDWMHQSARFQU-UHFFFAOYSA-N
MW811.06 g/mol
LogP11.85
Rot. Bonds11

About 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide

1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 154688134) has the molecular formula C54H55FN4O2 and a molecular weight of 811.06 g/mol. Its IUPAC name is 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound Name1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide
PubChem CID154688134
Molecular FormulaC54H55FN4O2
Molecular Weight811.06 g/mol
Exact Mass810.43
IUPAC Name1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1ccccc1Cn1c(C)c(C)c2cc(C(=O)NCc3ccc(-c4cccc(Cn5c(C)c(C)c6cc(C(=O)NCC7C=CC=C(F)C7C)ccc65)c4C)c(C)c3)ccc21
InChIInChI=1S/C54H55FN4O2/c1-32-13-9-10-14-44(32)30-58-38(7)34(3)48-26-41(20-23-51(48)58)53(60)56-28-40-19-22-46(33(2)25-40)47-17-11-16-45(36(47)5)31-59-39(8)35(4)49-27-42(21-24-52(49)59)54(61)57-29-43-15-12-18-50(55)37(43)6/h9-27,37,43H,28-31H2,1-8H3,(H,56,60)(H,57,61)
InChIKeyLSDDWMHQSARFQU-UHFFFAOYSA-N
XLogP11.85
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.06
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide with MolForge

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Related Compounds

Dirlotapide
CID 9917862
12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole
CID 3501
Indolocarbazole deriv. 3d
CID 5327851
Indolocarbazole deriv. 3g
CID 5327854
Indolocarbazole deriv. 3h
CID 5327855
2,2,2-trifluoroacetate; N-benzyl-4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methyl-1H-indol-2-yl}formamido)methyl]-N,N-dimethylanilinium
CID 10897551
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methyl-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 11092975
3,13-Diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-12-one
CID 16105503
3,13-Diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 16105511
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
3-((Acetyl-Methyl-Amino)-Methyl)-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide
CID 447018
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide (CID 154688134) is 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide is Cc1ccccc1Cn1c(C)c(C)c2cc(C(=O)NCc3ccc(-c4cccc(Cn5c(C)c(C)c6cc(C(=O)NCC7C=CC=C(F)C7C)ccc65)c4C)c(C)c3)ccc21.
What is the InChIKey of 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is LSDDWMHQSARFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55FN4O2/c1-32-13-9-10-14-44(32)30-58-38(7)34(3)48-26-41(20-23-51(48)58)53(60)56-28-40-19-22-46(33(2)25-40)47-17-11-16-45(36(47)5)31-59-39(8)35(4)49-27-42(21-24-52(49)59)54(61)57-29-43-15-12-18-50(55)37(43)6/h9-27,37,43H,28-31H2,1-8H3,(H,56,60)(H,57,61).
What are the key properties of 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide?
1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 811.06 g/mol, XLogP of 11.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 154688134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).