(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone

C29H31N3O — CID 1040631

IUPAC(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C29H31N3O/c1-22-23(2)32(21-25-11-7-4-8-12-25)28-14-13-26(19-27(22)28)29(33)31-17-15-30(16-18-31)20-24-9-5-3-6-10-24/h3-14,19H,15-18,20-21H2,1-2H3
InChIKeyNVAGGRBLSDEQHV-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.26
Rot. Bonds5

About (1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone

(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone (PubChem CID 1040631) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is (1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
PubChem CID1040631
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C29H31N3O/c1-22-23(2)32(21-25-11-7-4-8-12-25)28-14-13-26(19-27(22)28)29(33)31-17-15-30(16-18-31)20-24-9-5-3-6-10-24/h3-14,19H,15-18,20-21H2,1-2H3
InChIKeyNVAGGRBLSDEQHV-UHFFFAOYSA-N
XLogP5.26
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291085
[1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20940239
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
(4-benzylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 95967887
(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone
CID 16646083
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
(1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone
CID 5015099
[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 118666937
[4-(4-chlorophenyl)piperazin-1-yl]-(1-ethyl-2,3-dimethylindol-5-yl)methanone
CID 95754456
5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one
CID 53067164

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone?
The IUPAC name of (1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone (CID 1040631) is (1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone?
The canonical SMILES for (1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc12.
What is the InChIKey of (1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone?
The InChIKey is NVAGGRBLSDEQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-22-23(2)32(21-25-11-7-4-8-12-25)28-14-13-26(19-27(22)28)29(33)31-17-15-30(16-18-31)20-24-9-5-3-6-10-24/h3-14,19H,15-18,20-21H2,1-2H3.
What are the key properties of (1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone?
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone has a molecular weight of 437.59 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone is sourced from PubChem (CID 1040631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).