[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone

C29H29N3O2 — CID 1074923

IUPAC[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)cc12
InChIInChI=1S/C29H29N3O2/c1-21-22(2)32(20-23-9-5-3-6-10-23)27-14-13-25(19-26(21)27)29(34)31-17-15-30(16-18-31)28(33)24-11-7-4-8-12-24/h3-14,19H,15-18,20H2,1-2H3
InChIKeyABWLRZMWYUZBJZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.90
Rot. Bonds4

About [4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone

[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone (PubChem CID 1074923) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is [4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
PubChem CID1074923
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)cc12
InChIInChI=1S/C29H29N3O2/c1-21-22(2)32(20-23-9-5-3-6-10-23)27-14-13-25(19-26(21)27)29(34)31-17-15-30(16-18-31)28(33)24-11-7-4-8-12-24/h3-14,19H,15-18,20H2,1-2H3
InChIKeyABWLRZMWYUZBJZ-UHFFFAOYSA-N
XLogP4.90
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone (CID 1074923) is [4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)cc12.
What is the InChIKey of [4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is ABWLRZMWYUZBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-21-22(2)32(20-23-9-5-3-6-10-23)27-14-13-25(19-26(21)27)29(34)31-17-15-30(16-18-31)28(33)24-11-7-4-8-12-24/h3-14,19H,15-18,20H2,1-2H3.
What are the key properties of [4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone?
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 451.57 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 1074923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).