N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C28H30ClN5O3 — CID 68846681

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCCCCCC(=O)Nc1ccccc1N
InChIInChI=1S/C28H30ClN5O3/c1-16-24(15-20-19-14-18(29)11-12-22(19)34-27(20)36)32-17(2)26(16)28(37)31-13-7-3-4-10-25(35)33-23-9-6-5-8-21(23)30/h5-6,8-9,11-12,14-15,32H,3-4,7,10,13,30H2,1-2H3,(H,31,37)(H,33,35)(H,34,36)/b20-15-
InChIKeyKTRPYLYJVXRXFJ-HKWRFOASSA-N
MW520.03 g/mol
LogP5.29
Rot. Bonds9

About N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 68846681) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID68846681
Molecular FormulaC28H30ClN5O3
Molecular Weight520.03 g/mol
Exact Mass519.20
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCCCCCC(=O)Nc1ccccc1N
InChIInChI=1S/C28H30ClN5O3/c1-16-24(15-20-19-14-18(29)11-12-22(19)34-27(20)36)32-17(2)26(16)28(37)31-13-7-3-4-10-25(35)33-23-9-6-5-8-21(23)30/h5-6,8-9,11-12,14-15,32H,3-4,7,10,13,30H2,1-2H3,(H,31,37)(H,33,35)(H,34,36)/b20-15-
InChIKeyKTRPYLYJVXRXFJ-HKWRFOASSA-N
XLogP5.29
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 68846681) is N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCCCCCC(=O)Nc1ccccc1N.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is KTRPYLYJVXRXFJ-HKWRFOASSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-16-24(15-20-19-14-18(29)11-12-22(19)34-27(20)36)32-17(2)26(16)28(37)31-13-7-3-4-10-25(35)33-23-9-6-5-8-21(23)30/h5-6,8-9,11-12,14-15,32H,3-4,7,10,13,30H2,1-2H3,(H,31,37)(H,33,35)(H,34,36)/b20-15-.
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 520.03 g/mol, XLogP of 5.29, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 68846681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).