1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

C31H35FN4O2 — CID 58967931

IUPAC1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCNC3CCN(Cc4ccccc4)C3)c12
InChIInChI=1S/C31H35FN4O2/c1-38-29-13-6-12-27-28(31(37)34-19-24-10-5-11-25(32)18-24)22-36(30(27)29)16-7-15-33-26-14-17-35(21-26)20-23-8-3-2-4-9-23/h2-6,8-13,18,22,26,33H,7,14-17,19-21H2,1H3,(H,34,37)
InChIKeyCCVADKJEMLRBLY-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.97
Rot. Bonds11

About 1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967931) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58967931
Molecular FormulaC31H35FN4O2
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC Name1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCNC3CCN(Cc4ccccc4)C3)c12
InChIInChI=1S/C31H35FN4O2/c1-38-29-13-6-12-27-28(31(37)34-19-24-10-5-11-25(32)18-24)22-36(30(27)29)16-7-15-33-26-14-17-35(21-26)20-23-8-3-2-4-9-23/h2-6,8-13,18,22,26,33H,7,14-17,19-21H2,1H3,(H,34,37)
InChIKeyCCVADKJEMLRBLY-UHFFFAOYSA-N
XLogP4.97
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(3-chlorophenoxy)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58968192
1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58967930
N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
CID 58967586
N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
CID 58968472
N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1S,4S)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide
CID 69444839
methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate
CID 113223887
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
N-(1-benzylpyrrolidin-3-yl)-2-bromo-5-fluorobenzamide
CID 18156414
N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-fluoro-6-methoxybenzamide
CID 125169754
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid
CID 143503321
N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indole-3-carboxamide
CID 58968068

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58967931) is 1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCNC3CCN(Cc4ccccc4)C3)c12.
What is the InChIKey of 1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is CCVADKJEMLRBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c1-38-29-13-6-12-27-28(31(37)34-19-24-10-5-11-25(32)18-24)22-36(30(27)29)16-7-15-33-26-14-17-35(21-26)20-23-8-3-2-4-9-23/h2-6,8-13,18,22,26,33H,7,14-17,19-21H2,1H3,(H,34,37).
What are the key properties of 1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).