2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide

C28H30ClN5O3 — CID 154459986

About 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide

2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide (PubChem CID 154459986) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide.

Molecular Properties

• Compound Name: 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide
• PubChem CID: 154459986
• Molecular Formula: C28H30ClN5O3
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)CCCCC(N)C(=O)Nc1ccccc1N
• InChI: InChI=1S/C28H30ClN5O3/c1-15-24(14-19-18-13-17(29)11-12-22(18)33-27(19)36)32-16(2)26(15)25(35)10-6-4-8-21(31)28(37)34-23-9-5-3-7-20(23)30/h3,5,7,9,11-14,21,32H,4,6,8,10,30-31H2,1-2H3,(H,33,36)(H,34,37)/b19-14-
• InChIKey: FOHALUDYPPYQMD-RGEXLXHISA-N
• XLogP: 5.07
• TPSA: 143.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide?

The IUPAC name of 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide (CID 154459986) is 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide.

What is the SMILES notation for 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide?

The canonical SMILES for 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)CCCCC(N)C(=O)Nc1ccccc1N.

What is the InChIKey of 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide?

The InChIKey is FOHALUDYPPYQMD-RGEXLXHISA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-15-24(14-19-18-13-17(29)11-12-22(18)33-27(19)36)32-16(2)26(15)25(35)10-6-4-8-21(31)28(37)34-23-9-5-3-7-20(23)30/h3,5,7,9,11-14,21,32H,4,6,8,10,30-31H2,1-2H3,(H,33,36)(H,34,37)/b19-14-.

What are the key properties of 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide?

2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide has a molecular weight of 520.03 g/mol, XLogP of 5.07, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2-aminophenyl)-7-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-7-oxoheptanamide is sourced from PubChem (CID 154459986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).