N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide

C30H30N4O2 — CID 58601335

About N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide

N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide (PubChem CID 58601335) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide
• PubChem CID: 58601335
• Molecular Formula: C30H30N4O2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.24
• IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide
• SMILES: COC1=CC(c2cc3ccccc3n2C(=O)Nc2ccc(N(C)C)cc2)=CC1=Cc1[nH]c(C)cc1C
• InChI: InChI=1S/C30H30N4O2/c1-19-14-20(2)31-26(19)16-23-15-22(18-29(23)36-5)28-17-21-8-6-7-9-27(21)34(28)30(35)32-24-10-12-25(13-11-24)33(3)4/h6-18,31H,1-5H3,(H,32,35)
• InChIKey: NYQLHRXEMHCXIU-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 62.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide?

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide (CID 58601335) is N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide is COC1=CC(c2cc3ccccc3n2C(=O)Nc2ccc(N(C)C)cc2)=CC1=Cc1[nH]c(C)cc1C.

What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide?

The InChIKey is NYQLHRXEMHCXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-19-14-20(2)31-26(19)16-23-15-22(18-29(23)36-5)28-17-21-8-6-7-9-27(21)34(28)30(35)32-24-10-12-25(13-11-24)33(3)4/h6-18,31H,1-5H3,(H,32,35).

What are the key properties of N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide?

N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxycyclopenta-1,4-dien-1-yl]indole-1-carboxamide is sourced from PubChem (CID 58601335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).