3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol

C28H39N3O — CID 145431798

About 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol

3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol (PubChem CID 145431798) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol
• PubChem CID: 145431798
• Molecular Formula: C28H39N3O
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.31
• IUPAC Name: 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol
• SMILES: [H]/N=C1CCC/C=C(c2[nH]c3ccc(C4CCN(CCCO)CC4)cc3c2C(C)C)/C=C\1C
• InChI: InChI=1S/C28H39N3O/c1-19(2)27-24-18-22(21-11-14-31(15-12-21)13-6-16-32)9-10-26(24)30-28(27)23-7-4-5-8-25(29)20(3)17-23/h7,9-10,17-19,21,29-30,32H,4-6,8,11-16H2,1-3H3/b20-17-,23-7+,29-25+
• InChIKey: NBNVPCNOKRUUID-QAYWNPMZSA-N
• XLogP: 6.39
• TPSA: 63.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.64
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol?

The IUPAC name of 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol (CID 145431798) is 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol.

What is the SMILES notation for 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol?

The canonical SMILES for 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol is [H]/N=C1CCC/C=C(c2[nH]c3ccc(C4CCN(CCCO)CC4)cc3c2C(C)C)/C=C\1C.

What is the InChIKey of 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol?

The InChIKey is NBNVPCNOKRUUID-QAYWNPMZSA-N. The full InChI is InChI=1S/C28H39N3O/c1-19(2)27-24-18-22(21-11-14-31(15-12-21)13-6-16-32)9-10-26(24)30-28(27)23-7-4-5-8-25(29)20(3)17-23/h7,9-10,17-19,21,29-30,32H,4-6,8,11-16H2,1-3H3/b20-17-,23-7+,29-25+.

What are the key properties of 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol?

3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol has a molecular weight of 433.64 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 145431798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).