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

C33H33N5O4 — CID 155431183

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIInChI=1S/C33H33N5O4/c1-38-21-25(23-14-7-10-17-29(23)42-22-12-4-2-5-13-22)24-20-28(37-31(24)33(38)41)32(40)35-19-11-3-6-18-30(39)36-27-16-9-8-15-26(27)34/h2,4-5,7-10,12-17,20-21,37H,3,6,11,18-19,34H2,1H3,(H,35,40)(H,36,39)
InChIKeyICPNDBHZFPANIZ-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.84
Rot. Bonds11

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

N-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155431183) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155431183
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIInChI=1S/C33H33N5O4/c1-38-21-25(23-14-7-10-17-29(23)42-22-12-4-2-5-13-22)24-20-28(37-31(24)33(38)41)32(40)35-19-11-3-6-18-30(39)36-27-16-9-8-15-26(27)34/h2,4-5,7-10,12-17,20-21,37H,3,6,11,18-19,34H2,1H3,(H,35,40)(H,36,39)
InChIKeyICPNDBHZFPANIZ-UHFFFAOYSA-N
XLogP5.84
TPSA131.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.84
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-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155431183) is N-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is ICPNDBHZFPANIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-38-21-25(23-14-7-10-17-29(23)42-22-12-4-2-5-13-22)24-20-28(37-31(24)33(38)41)32(40)35-19-11-3-6-18-30(39)36-27-16-9-8-15-26(27)34/h2,4-5,7-10,12-17,20-21,37H,3,6,11,18-19,34H2,1H3,(H,35,40)(H,36,39).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 5.84, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155431183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).