1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide

C38H31ClN8O — CID 166347105

IUPAC1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide
SMILESCn1c(Cl)cnc1Cn1c(C(=O)NCc2ccccc2-n2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)cc2ccccc21
InChIInChI=1S/C38H31ClN8O/c1-44-36(39)22-40-37(44)25-46-32-17-9-6-14-28(32)20-35(46)38(48)41-21-29-15-7-10-18-33(29)47-24-30(42-43-47)23-45-31-16-8-5-13-27(31)19-34(45)26-11-3-2-4-12-26/h2-20,22,24H,21,23,25H2,1H3,(H,41,48)
InChIKeyAMXCTULMBYLATI-UHFFFAOYSA-N
MW651.17 g/mol
LogP7.26
Rot. Bonds9

About 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide

1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide (PubChem CID 166347105) has the molecular formula C38H31ClN8O and a molecular weight of 651.17 g/mol. Its IUPAC name is 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide
PubChem CID166347105
Molecular FormulaC38H31ClN8O
Molecular Weight651.17 g/mol
Exact Mass650.23
IUPAC Name1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide
SMILESCn1c(Cl)cnc1Cn1c(C(=O)NCc2ccccc2-n2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)cc2ccccc21
InChIInChI=1S/C38H31ClN8O/c1-44-36(39)22-40-37(44)25-46-32-17-9-6-14-28(32)20-35(46)38(48)41-21-29-15-7-10-18-33(29)47-24-30(42-43-47)23-45-31-16-8-5-13-27(31)19-34(45)26-11-3-2-4-12-26/h2-20,22,24H,21,23,25H2,1H3,(H,41,48)
InChIKeyAMXCTULMBYLATI-UHFFFAOYSA-N
XLogP7.26
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.17
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 167828867
4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167919345
1-benzyl-N-[(4-methylsulfonylphenyl)methyl]indole-2-carboxamide
CID 60511957
2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid
CID 67728026
methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate
CID 166346907
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine
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1-benzyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)indole-2-carboxamide
CID 55827646
methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate
CID 166344531
1-benzyl-N-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 86877683
1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)indole-2-carboxamide
CID 71700512
1-[(2-chlorophenyl)methyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 20801026
2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide
CID 167838764

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide (CID 166347105) is 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide is Cn1c(Cl)cnc1Cn1c(C(=O)NCc2ccccc2-n2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)cc2ccccc21.
What is the InChIKey of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide?
The InChIKey is AMXCTULMBYLATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31ClN8O/c1-44-36(39)22-40-37(44)25-46-32-17-9-6-14-28(32)20-35(46)38(48)41-21-29-15-7-10-18-33(29)47-24-30(42-43-47)23-45-31-16-8-5-13-27(31)19-34(45)26-11-3-2-4-12-26/h2-20,22,24H,21,23,25H2,1H3,(H,41,48).
What are the key properties of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide?
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide has a molecular weight of 651.17 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 166347105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).