N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

C25H24N4O3 — CID 57395669

IUPACN-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)N/N=C/C3CCCC3)cc3c2[nH]c2ccccc23)cc1O
InChIInChI=1S/C25H24N4O3/c1-32-22-11-10-16(12-21(22)30)23-24-18(17-8-4-5-9-19(17)27-24)13-20(28-23)25(31)29-26-14-15-6-2-3-7-15/h4-5,8-15,27,30H,2-3,6-7H2,1H3,(H,29,31)/b26-14+
InChIKeyJFBVKHUUOBRRRC-VULFUBBASA-N
MW428.49 g/mol
LogP5.00
Rot. Bonds5

About N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 57395669) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID57395669
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)N/N=C/C3CCCC3)cc3c2[nH]c2ccccc23)cc1O
InChIInChI=1S/C25H24N4O3/c1-32-22-11-10-16(12-21(22)30)23-24-18(17-8-4-5-9-19(17)27-24)13-20(28-23)25(31)29-26-14-15-6-2-3-7-15/h4-5,8-15,27,30H,2-3,6-7H2,1H3,(H,29,31)/b26-14+
InChIKeyJFBVKHUUOBRRRC-VULFUBBASA-N
XLogP5.00
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide (CID 57395669) is N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide is COc1ccc(-c2nc(C(=O)N/N=C/C3CCCC3)cc3c2[nH]c2ccccc23)cc1O.
What is the InChIKey of N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is JFBVKHUUOBRRRC-VULFUBBASA-N. The full InChI is InChI=1S/C25H24N4O3/c1-32-22-11-10-16(12-21(22)30)23-24-18(17-8-4-5-9-19(17)27-24)13-20(28-23)25(31)29-26-14-15-6-2-3-7-15/h4-5,8-15,27,30H,2-3,6-7H2,1H3,(H,29,31)/b26-14+.
What are the key properties of N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 57395669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).