9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

C28H41N — CID 71235650

IUPAC9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
SMILESCC1CCCC2C3CCC=CC3N(C3=CC=C(CCC[C@@H]4CC=CCC4)CC3)C12
InChIInChI=1S/C28H41N/c1-21-9-7-15-26-25-14-5-6-16-27(25)29(28(21)26)24-19-17-23(18-20-24)13-8-12-22-10-3-2-4-11-22/h2-3,6,16-17,19,21-22,25-28H,4-5,7-15,18,20H2,1H3/t21?,22-,25?,26?,27?,28?/m1/s1
InChIKeyHPTJBFDXAXJFGT-UOKWXSOPSA-N
MW391.64 g/mol
LogP7.57
Rot. Bonds5

About 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (PubChem CID 71235650) has the molecular formula C28H41N and a molecular weight of 391.64 g/mol. Its IUPAC name is 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.

Molecular Properties

Compound Name9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
PubChem CID71235650
Molecular FormulaC28H41N
Molecular Weight391.64 g/mol
Exact Mass391.32
IUPAC Name9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
SMILESCC1CCCC2C3CCC=CC3N(C3=CC=C(CCC[C@@H]4CC=CCC4)CC3)C12
InChIInChI=1S/C28H41N/c1-21-9-7-15-26-25-14-5-6-16-27(25)29(28(21)26)24-19-17-23(18-20-24)13-8-12-22-10-3-2-4-11-22/h2-3,6,16-17,19,21-22,25-28H,4-5,7-15,18,20H2,1H3/t21?,22-,25?,26?,27?,28?/m1/s1
InChIKeyHPTJBFDXAXJFGT-UOKWXSOPSA-N
XLogP7.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole with MolForge

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Related Compounds

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CID 68287818
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CID 70451376
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CID 70571088
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CID 70927502
2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole
CID 88855686
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CID 88991799
9-cyclohexa-1,3-dien-1-yl-3-[(2E)-6-cyclohexa-1,3-dien-1-ylhepta-2,6-dien-3-yl]-1,2,4b,8a-tetrahydrocarbazole
CID 88992339

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The IUPAC name of 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (CID 71235650) is 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.
What is the SMILES notation for 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The canonical SMILES for 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is CC1CCCC2C3CCC=CC3N(C3=CC=C(CCC[C@@H]4CC=CCC4)CC3)C12.
What is the InChIKey of 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The InChIKey is HPTJBFDXAXJFGT-UOKWXSOPSA-N. The full InChI is InChI=1S/C28H41N/c1-21-9-7-15-26-25-14-5-6-16-27(25)29(28(21)26)24-19-17-23(18-20-24)13-8-12-22-10-3-2-4-11-22/h2-3,6,16-17,19,21-22,25-28H,4-5,7-15,18,20H2,1H3/t21?,22-,25?,26?,27?,28?/m1/s1.
What are the key properties of 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole has a molecular weight of 391.64 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-[(1S)-cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is sourced from PubChem (CID 71235650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).