1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide

C31H33N5O4 — CID 135622163

IUPAC1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(CCc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)cc2)CC1
InChIInChI=1S/C31H33N5O4/c1-34(2)31(38)23-15-18-35(19-16-23)17-14-21-8-10-24(11-9-21)32-29(22-6-4-3-5-7-22)28-26-20-25(36(39)40)12-13-27(26)33-30(28)37/h3-13,20,23,33,37H,14-19H2,1-2H3/b32-29+
InChIKeyOKFFDNAWTIDRHJ-UUDCSCGESA-N
MW539.64 g/mol
LogP5.29
Rot. Bonds8

About 1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide

1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 135622163) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID135622163
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Name1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(CCc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)cc2)CC1
InChIInChI=1S/C31H33N5O4/c1-34(2)31(38)23-15-18-35(19-16-23)17-14-21-8-10-24(11-9-21)32-29(22-6-4-3-5-7-22)28-26-20-25(36(39)40)12-13-27(26)33-30(28)37/h3-13,20,23,33,37H,14-19H2,1-2H3/b32-29+
InChIKeyOKFFDNAWTIDRHJ-UUDCSCGESA-N
XLogP5.29
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide (CID 135622163) is 1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1CCN(CCc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)cc2)CC1.
What is the InChIKey of 1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is OKFFDNAWTIDRHJ-UUDCSCGESA-N. The full InChI is InChI=1S/C31H33N5O4/c1-34(2)31(38)23-15-18-35(19-16-23)17-14-21-8-10-24(11-9-21)32-29(22-6-4-3-5-7-22)28-26-20-25(36(39)40)12-13-27(26)33-30(28)37/h3-13,20,23,33,37H,14-19H2,1-2H3/b32-29+.
What are the key properties of 1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 135622163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).