1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide

C30H34N4O — CID 58866413

IUPAC1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc12
InChIInChI=1S/C30H34N4O/c1-21-22(2)34(19-23-8-6-5-7-9-23)29-15-10-24(18-28(21)29)30(35)31-25-11-13-26(14-12-25)33-17-16-27(20-33)32(3)4/h5-15,18,27H,16-17,19-20H2,1-4H3,(H,31,35)
InChIKeyIWUBFHUFDJVULT-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.70
Rot. Bonds6

About 1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide

1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 58866413) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide
PubChem CID58866413
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC Name1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc12
InChIInChI=1S/C30H34N4O/c1-21-22(2)34(19-23-8-6-5-7-9-23)29-15-10-24(18-28(21)29)30(35)31-25-11-13-26(14-12-25)33-17-16-27(20-33)32(3)4/h5-15,18,27H,16-17,19-20H2,1-4H3,(H,31,35)
InChIKeyIWUBFHUFDJVULT-UHFFFAOYSA-N
XLogP5.70
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide
CID 58867681
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 58867127
1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
CID 20940136
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 21105613
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 58866923
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide
CID 58866504

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide (CID 58866413) is 1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc12.
What is the InChIKey of 1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is IWUBFHUFDJVULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O/c1-21-22(2)34(19-23-8-6-5-7-9-23)29-15-10-24(18-28(21)29)30(35)31-25-11-13-26(14-12-25)33-17-16-27(20-33)32(3)4/h5-15,18,27H,16-17,19-20H2,1-4H3,(H,31,35).
What are the key properties of 1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide?
1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 58866413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).