1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile

C27H23N5O3 — CID 91689640

IUPAC1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C27H23N5O3/c28-17-21-19-31(26-9-5-4-8-23(21)26)27(33)24-16-22(32(34)35)10-11-25(24)30-14-12-29(13-15-30)18-20-6-2-1-3-7-20/h1-11,16,19H,12-15,18H2
InChIKeyDKBVZMBZZPVROH-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.43
Rot. Bonds5

About 1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile

1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile (PubChem CID 91689640) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile
PubChem CID91689640
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile
SMILESN#Cc1cn(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C27H23N5O3/c28-17-21-19-31(26-9-5-4-8-23(21)26)27(33)24-16-22(32(34)35)10-11-25(24)30-14-12-29(13-15-30)18-20-6-2-1-3-7-20/h1-11,16,19H,12-15,18H2
InChIKeyDKBVZMBZZPVROH-UHFFFAOYSA-N
XLogP4.43
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile
CID 91689639
1-(2-morpholin-4-yl-5-nitrobenzoyl)indole-3-carbonitrile
CID 91689634
1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689495
5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
CID 6066961
N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 139916933
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide
CID 133332510
N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide
CID 133293555
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile (CID 91689640) is 1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile is N#Cc1cn(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile?
The InChIKey is DKBVZMBZZPVROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c28-17-21-19-31(26-9-5-4-8-23(21)26)27(33)24-16-22(32(34)35)10-11-25(24)30-14-12-29(13-15-30)18-20-6-2-1-3-7-20/h1-11,16,19H,12-15,18H2.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile?
1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile has a molecular weight of 465.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-5-nitrobenzoyl]indole-3-carbonitrile is sourced from PubChem (CID 91689640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).