1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

C29H37ClN4O — CID 95088489

IUPAC1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(CN2CC[C@@H](CNC(=O)C3CCN(Cc4cn(C)c5ccc(Cl)cc45)CC3)C2)cc1
InChIInChI=1S/C29H37ClN4O/c1-21-3-5-22(6-4-21)17-34-12-9-23(18-34)16-31-29(35)24-10-13-33(14-11-24)20-25-19-32(2)28-8-7-26(30)15-27(25)28/h3-8,15,19,23-24H,9-14,16-18,20H2,1-2H3,(H,31,35)/t23-/m0/s1
InChIKeyHDFVQSXHYNJPPW-QHCPKHFHSA-N
MW493.10 g/mol
LogP4.99
Rot. Bonds7

About 1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 95088489) has the molecular formula C29H37ClN4O and a molecular weight of 493.10 g/mol. Its IUPAC name is 1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
PubChem CID95088489
Molecular FormulaC29H37ClN4O
Molecular Weight493.10 g/mol
Exact Mass492.27
IUPAC Name1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(CN2CC[C@@H](CNC(=O)C3CCN(Cc4cn(C)c5ccc(Cl)cc45)CC3)C2)cc1
InChIInChI=1S/C29H37ClN4O/c1-21-3-5-22(6-4-21)17-34-12-9-23(18-34)16-31-29(35)24-10-13-33(14-11-24)20-25-19-32(2)28-8-7-26(30)15-27(25)28/h3-8,15,19,23-24H,9-14,16-18,20H2,1-2H3,(H,31,35)/t23-/m0/s1
InChIKeyHDFVQSXHYNJPPW-QHCPKHFHSA-N
XLogP4.99
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.10
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide
CID 53117838
1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[2-(furan-2-yl)ethyl]piperidine-4-carboxamide
CID 53117839
1-[(2,4-dichlorophenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43921064
N-(4-chloro-2-methylphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021349
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 122175211
1-[(2,4-dichlorophenyl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917689
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43917693
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 100684322
1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775352
N-[(1-benzylpyrrolidin-3-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 56703727
N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 95208505
1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one
CID 67881235

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (CID 95088489) is 1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is Cc1ccc(CN2CC[C@@H](CNC(=O)C3CCN(Cc4cn(C)c5ccc(Cl)cc45)CC3)C2)cc1.
What is the InChIKey of 1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The InChIKey is HDFVQSXHYNJPPW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37ClN4O/c1-21-3-5-22(6-4-21)17-34-12-9-23(18-34)16-31-29(35)24-10-13-33(14-11-24)20-25-19-32(2)28-8-7-26(30)15-27(25)28/h3-8,15,19,23-24H,9-14,16-18,20H2,1-2H3,(H,31,35)/t23-/m0/s1.
What are the key properties of 1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 493.10 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 95088489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).