N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide

C42H62N6O3 — CID 143951422

IUPACN-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide
SMILESCCC(C)C1CCN(Cc2cc(C(C)(C)C)cc(NC(=O)c3cc4cccc(CN5CCN(C(=O)[C@@H]6CCCN6C)CC5)c4n3C)c2OC)CC1
InChIInChI=1S/C42H62N6O3/c1-9-29(2)30-15-18-46(19-16-30)28-33-24-34(42(3,4)5)26-35(39(33)51-8)43-40(49)37-25-31-12-10-13-32(38(31)45(37)7)27-47-20-22-48(23-21-47)41(50)36-14-11-17-44(36)6/h10,12-13,24-26,29-30,36H,9,11,14-23,27-28H2,1-8H3,(H,43,49)/t29?,36-/m0/s1
InChIKeyPCZFUKRQNAAWQA-RDFKHQOOSA-N
MW699.00 g/mol
LogP6.73
Rot. Bonds10

About N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide

N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide (PubChem CID 143951422) has the molecular formula C42H62N6O3 and a molecular weight of 699.00 g/mol. Its IUPAC name is N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide
PubChem CID143951422
Molecular FormulaC42H62N6O3
Molecular Weight699.00 g/mol
Exact Mass698.49
IUPAC NameN-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide
SMILESCCC(C)C1CCN(Cc2cc(C(C)(C)C)cc(NC(=O)c3cc4cccc(CN5CCN(C(=O)[C@@H]6CCCN6C)CC5)c4n3C)c2OC)CC1
InChIInChI=1S/C42H62N6O3/c1-9-29(2)30-15-18-46(19-16-30)28-33-24-34(42(3,4)5)26-35(39(33)51-8)43-40(49)37-25-31-12-10-13-32(38(31)45(37)7)27-47-20-22-48(23-21-47)41(50)36-14-11-17-44(36)6/h10,12-13,24-26,29-30,36H,9,11,14-23,27-28H2,1-8H3,(H,43,49)/t29?,36-/m0/s1
InChIKeyPCZFUKRQNAAWQA-RDFKHQOOSA-N
XLogP6.73
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.00
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide with MolForge

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Related Compounds

5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid
CID 58493963
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(1-methylazetidine-2-carbonyl)piperazin-1-yl]methyl]indole-2-carboxamide
CID 46190370
[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate
CID 87142181
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide
CID 46190417
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide
CID 143195680
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide
CID 58493941
methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate
CID 58608295
ethyl 4-[[2-[(5-tert-butyl-2-methoxy-3-pyridinyl)carbamoyl]-1-methylindol-7-yl]methyl]piperazine-1-carboxylate
CID 58608257
N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide
CID 91532920
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide
CID 58608283
7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide
CID 91154168
[4-[(1-methylindol-7-yl)methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 141338525

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide?
The IUPAC name of N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide (CID 143951422) is N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide.
What is the SMILES notation for N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide?
The canonical SMILES for N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide is CCC(C)C1CCN(Cc2cc(C(C)(C)C)cc(NC(=O)c3cc4cccc(CN5CCN(C(=O)[C@@H]6CCCN6C)CC5)c4n3C)c2OC)CC1.
What is the InChIKey of N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide?
The InChIKey is PCZFUKRQNAAWQA-RDFKHQOOSA-N. The full InChI is InChI=1S/C42H62N6O3/c1-9-29(2)30-15-18-46(19-16-30)28-33-24-34(42(3,4)5)26-35(39(33)51-8)43-40(49)37-25-31-12-10-13-32(38(31)45(37)7)27-47-20-22-48(23-21-47)41(50)36-14-11-17-44(36)6/h10,12-13,24-26,29-30,36H,9,11,14-23,27-28H2,1-8H3,(H,43,49)/t29?,36-/m0/s1.
What are the key properties of N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide?
N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide has a molecular weight of 699.00 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide is sourced from PubChem (CID 143951422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).