3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile

C₂₇H₂₉ClN₄ — CID 142502951

About 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile

3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile (PubChem CID 142502951) has the molecular formula C₂₇H₂₉ClN₄ and a molecular weight of 445.01 g/mol. Its IUPAC name is 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile
• PubChem CID: 142502951
• Molecular Formula: C₂₇H₂₉ClN₄
• Molecular Weight: 445.01 g/mol
• Exact Mass: 444.21
• IUPAC Name: 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile
• SMILES: C/C=C(C)/C=C\C(=C/C(C)CC)n1cc(-c2cncc(N)c2Cl)c2cc(C#N)c(C)cc21
• InChI: InChI=1S/C27H29ClN4/c1-6-17(3)8-9-21(10-18(4)7-2)32-16-24(23-14-31-15-25(30)27(23)28)22-12-20(13-29)19(5)11-26(22)32/h6,8-12,14-16,18H,7,30H2,1-5H3/b9-8-,17-6+,21-10+
• InChIKey: XJZZWPNLGODWQT-VIWQKANHSA-N
• XLogP: 7.53
• TPSA: 67.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.01
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile?

The IUPAC name of 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile (CID 142502951) is 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile.

What is the SMILES notation for 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile?

The canonical SMILES for 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile is C/C=C(C)/C=C\C(=C/C(C)CC)n1cc(-c2cncc(N)c2Cl)c2cc(C#N)c(C)cc21.

What is the InChIKey of 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile?

The InChIKey is XJZZWPNLGODWQT-VIWQKANHSA-N. The full InChI is InChI=1S/C27H29ClN4/c1-6-17(3)8-9-21(10-18(4)7-2)32-16-24(23-14-31-15-25(30)27(23)28)22-12-20(13-29)19(5)11-26(22)32/h6,8-12,14-16,18H,7,30H2,1-5H3/b9-8-,17-6+,21-10+.

What are the key properties of 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile?

3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile has a molecular weight of 445.01 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile is sourced from PubChem (CID 142502951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142502951 — identifiers, structure, computed properties (public domain)

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