2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]

C38H38N3+ — CID 76593861

About 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]

2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane] (PubChem CID 76593861) has the molecular formula C38H38N3+ and a molecular weight of 536.74 g/mol. Its IUPAC name is 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane].

Molecular Properties

• Compound Name: 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]
• PubChem CID: 76593861
• Molecular Formula: C38H38N3+
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.31
• IUPAC Name: 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]
• SMILES: CN1C(=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C23CCCC3)C(C)(Cc2ccccn2)c2ccccc21
• InChI: InChI=1S/C38H38N3/c1-37(27-29-16-11-14-26-39-29)31-18-9-10-19-32(31)40(2)34(37)20-5-4-6-21-35-38(24-12-13-25-38)36-30-17-8-7-15-28(30)22-23-33(36)41(35)3/h4-11,14-23,26H,12-13,24-25,27H2,1-3H3/q+1
• InChIKey: JAHPBKQZGJGGMR-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 19.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]?

The IUPAC name of 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane] (CID 76593861) is 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane].

What is the SMILES notation for 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]?

The canonical SMILES for 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane] is CN1C(=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C23CCCC3)C(C)(Cc2ccccn2)c2ccccc21.

What is the InChIKey of 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]?

The InChIKey is JAHPBKQZGJGGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N3/c1-37(27-29-16-11-14-26-39-29)31-18-9-10-19-32(31)40(2)34(37)20-5-4-6-21-35-38(24-12-13-25-38)36-30-17-8-7-15-28(30)22-23-33(36)41(35)3/h4-11,14-23,26H,12-13,24-25,27H2,1-3H3/q+1.

What are the key properties of 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]?

2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane] has a molecular weight of 536.74 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane] is sourced from PubChem (CID 76593861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).