1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone

C29H28N4O4 — CID 135696735

IUPAC1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone
SMILESCC(=O)n1c(O)c(/C(=N/c2ccc(CN3CCCCC3)cc2)c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H28N4O4/c1-20(34)32-26-15-14-24(33(36)37)18-25(26)27(29(32)35)28(22-8-4-2-5-9-22)30-23-12-10-21(11-13-23)19-31-16-6-3-7-17-31/h2,4-5,8-15,18,35H,3,6-7,16-17,19H2,1H3/b30-28+
InChIKeyPJKSTQDYXCFUDJ-SJCQXOIGSA-N
MW496.57 g/mol
LogP6.07
Rot. Bonds6

About 1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone

1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone (PubChem CID 135696735) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone
PubChem CID135696735
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone
SMILESCC(=O)n1c(O)c(/C(=N/c2ccc(CN3CCCCC3)cc2)c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H28N4O4/c1-20(34)32-26-15-14-24(33(36)37)18-25(26)27(29(32)35)28(22-8-4-2-5-9-22)30-23-12-10-21(11-13-23)19-31-16-6-3-7-17-31/h2,4-5,8-15,18,35H,3,6-7,16-17,19H2,1H3/b30-28+
InChIKeyPJKSTQDYXCFUDJ-SJCQXOIGSA-N
XLogP6.07
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone?
The IUPAC name of 1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone (CID 135696735) is 1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone is CC(=O)n1c(O)c(/C(=N/c2ccc(CN3CCCCC3)cc2)c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone?
The InChIKey is PJKSTQDYXCFUDJ-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-20(34)32-26-15-14-24(33(36)37)18-25(26)27(29(32)35)28(22-8-4-2-5-9-22)30-23-12-10-21(11-13-23)19-31-16-6-3-7-17-31/h2,4-5,8-15,18,35H,3,6-7,16-17,19H2,1H3/b30-28+.
What are the key properties of 1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone?
1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone has a molecular weight of 496.57 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone is sourced from PubChem (CID 135696735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).