N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C34H35N5O4 — CID 155431186

IUPACN-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIInChI=1S/C34H35N5O4/c1-39-22-26(24-15-8-11-18-30(24)43-23-13-5-4-6-14-23)25-21-29(38-32(25)34(39)42)33(41)36-20-12-3-2-7-19-31(40)37-28-17-10-9-16-27(28)35/h4-6,8-11,13-18,21-22,38H,2-3,7,12,19-20,35H2,1H3,(H,36,41)(H,37,40)
InChIKeyLTIUMESBJKPDGG-UHFFFAOYSA-N
MW577.69 g/mol
LogP6.23
Rot. Bonds12

About N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155431186) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155431186
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC NameN-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIInChI=1S/C34H35N5O4/c1-39-22-26(24-15-8-11-18-30(24)43-23-13-5-4-6-14-23)25-21-29(38-32(25)34(39)42)33(41)36-20-12-3-2-7-19-31(40)37-28-17-10-9-16-27(28)35/h4-6,8-11,13-18,21-22,38H,2-3,7,12,19-20,35H2,1H3,(H,36,41)(H,37,40)
InChIKeyLTIUMESBJKPDGG-UHFFFAOYSA-N
XLogP6.23
TPSA131.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155431186) is N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O.
What is the InChIKey of N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is LTIUMESBJKPDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-39-22-26(24-15-8-11-18-30(24)43-23-13-5-4-6-14-23)25-21-29(38-32(25)34(39)42)33(41)36-20-12-3-2-7-19-31(40)37-28-17-10-9-16-27(28)35/h4-6,8-11,13-18,21-22,38H,2-3,7,12,19-20,35H2,1H3,(H,36,41)(H,37,40).
What are the key properties of N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 6.23, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-aminoanilino)-7-oxoheptyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155431186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).