N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C32H31N5O4 — CID 155431380

IUPACN-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIInChI=1S/C32H31N5O4/c1-37-20-24(22-13-5-8-16-28(22)41-21-11-3-2-4-12-21)23-19-27(36-30(23)32(37)40)31(39)34-18-10-9-17-29(38)35-26-15-7-6-14-25(26)33/h2-8,11-16,19-20,36H,9-10,17-18,33H2,1H3,(H,34,39)(H,35,38)
InChIKeyPLSJPAJKYULYEV-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.45
Rot. Bonds10

About N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155431380) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155431380
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC NameN-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIInChI=1S/C32H31N5O4/c1-37-20-24(22-13-5-8-16-28(22)41-21-11-3-2-4-12-21)23-19-27(36-30(23)32(37)40)31(39)34-18-10-9-17-29(38)35-26-15-7-6-14-25(26)33/h2-8,11-16,19-20,36H,9-10,17-18,33H2,1H3,(H,34,39)(H,35,38)
InChIKeyPLSJPAJKYULYEV-UHFFFAOYSA-N
XLogP5.45
TPSA131.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.45
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-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155431380) is N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O.
What is the InChIKey of N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is PLSJPAJKYULYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-37-20-24(22-13-5-8-16-28(22)41-21-11-3-2-4-12-21)23-19-27(36-30(23)32(37)40)31(39)34-18-10-9-17-29(38)35-26-15-7-6-14-25(26)33/h2-8,11-16,19-20,36H,9-10,17-18,33H2,1H3,(H,34,39)(H,35,38).
What are the key properties of N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 549.63 g/mol, XLogP of 5.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoanilino)-5-oxopentyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155431380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).