3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide

C40H44N8O2 — CID 68976256

IUPAC3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2c(N3CCNCC3)cccc2c1Cc1ccccc1.NC(=O)c1[nH]c2c(N3CCNCC3)cccc2c1Cc1ccccc1
InChIInChI=1S/2C20H22N4O/c2*21-20(25)19-16(13-14-5-2-1-3-6-14)15-7-4-8-17(18(15)23-19)24-11-9-22-10-12-24/h2*1-8,22-23H,9-13H2,(H2,21,25)
InChIKeyYRXIGXHBTDRDPN-UHFFFAOYSA-N
MW668.85 g/mol
LogP4.53
Rot. Bonds8

About 3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide

3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide (PubChem CID 68976256) has the molecular formula C40H44N8O2 and a molecular weight of 668.85 g/mol. Its IUPAC name is 3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide
PubChem CID68976256
Molecular FormulaC40H44N8O2
Molecular Weight668.85 g/mol
Exact Mass668.36
IUPAC Name3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2c(N3CCNCC3)cccc2c1Cc1ccccc1.NC(=O)c1[nH]c2c(N3CCNCC3)cccc2c1Cc1ccccc1
InChIInChI=1S/2C20H22N4O/c2*21-20(25)19-16(13-14-5-2-1-3-6-14)15-7-4-8-17(18(15)23-19)24-11-9-22-10-12-24/h2*1-8,22-23H,9-13H2,(H2,21,25)
InChIKeyYRXIGXHBTDRDPN-UHFFFAOYSA-N
XLogP4.53
TPSA148.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 54.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1H-indole-2-carboxamide
CID 70180298
2-carbamoyl-3-piperazin-1-ylbenzoic acid
CID 172739762
2-phenyl-6-(2-piperazin-1-ylphenyl)benzamide
CID 69412038
2-piperazin-1-ylbenzoyl bromide
CID 141087423
1-(4-benzylphenyl)piperazine
CID 4738749
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
5-benzyl-2-piperazin-1-ylbenzonitrile
CID 67676731
methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride
CID 68586967
5-benzyl-2-piperazin-1-yl-1H-pyrimidin-6-one
CID 118023395
1-[2-(2-phenylethyl)-3-pyridinyl]piperazine
CID 173128049
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
1-(2-piperazin-1-ylphenyl)propan-1-one
CID 139690573

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide?
The IUPAC name of 3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide (CID 68976256) is 3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide.
What is the SMILES notation for 3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide?
The canonical SMILES for 3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2c(N3CCNCC3)cccc2c1Cc1ccccc1.NC(=O)c1[nH]c2c(N3CCNCC3)cccc2c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide?
The InChIKey is YRXIGXHBTDRDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22N4O/c2*21-20(25)19-16(13-14-5-2-1-3-6-14)15-7-4-8-17(18(15)23-19)24-11-9-22-10-12-24/h2*1-8,22-23H,9-13H2,(H2,21,25).
What are the key properties of 3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide?
3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide has a molecular weight of 668.85 g/mol, XLogP of 4.53, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-piperazin-1-yl-1H-indole-2-carboxamide is sourced from PubChem (CID 68976256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).