3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole

C26H37N — CID 123555378

IUPAC3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole
SMILESC=C(C)C(C)(C)CC(C1=CCCC=C1C)(C(C)C)C1C=NC2C=CC=CC21
InChIInChI=1S/C26H37N/c1-18(2)25(6,7)17-26(19(3)4,22-14-10-8-12-20(22)5)23-16-27-24-15-11-9-13-21(23)24/h9,11-16,19,21,23-24H,1,8,10,17H2,2-7H3
InChIKeyBZSVOLGBRRRWCE-UHFFFAOYSA-N
MW363.59 g/mol
LogP7.10
Rot. Bonds6

About 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole

3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole (PubChem CID 123555378) has the molecular formula C26H37N and a molecular weight of 363.59 g/mol. Its IUPAC name is 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole.

Molecular Properties

Compound Name3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole
PubChem CID123555378
Molecular FormulaC26H37N
Molecular Weight363.59 g/mol
Exact Mass363.29
IUPAC Name3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole
SMILESC=C(C)C(C)(C)CC(C1=CCCC=C1C)(C(C)C)C1C=NC2C=CC=CC21
InChIInChI=1S/C26H37N/c1-18(2)25(6,7)17-26(19(3)4,22-14-10-8-12-20(22)5)23-16-27-24-15-11-9-13-21(23)24/h9,11-16,19,21,23-24H,1,8,10,17H2,2-7H3
InChIKeyBZSVOLGBRRRWCE-UHFFFAOYSA-N
XLogP7.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole?
The IUPAC name of 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole (CID 123555378) is 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole.
What is the SMILES notation for 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole?
The canonical SMILES for 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole is C=C(C)C(C)(C)CC(C1=CCCC=C1C)(C(C)C)C1C=NC2C=CC=CC21.
What is the InChIKey of 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole?
The InChIKey is BZSVOLGBRRRWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N/c1-18(2)25(6,7)17-26(19(3)4,22-14-10-8-12-20(22)5)23-16-27-24-15-11-9-13-21(23)24/h9,11-16,19,21,23-24H,1,8,10,17H2,2-7H3.
What are the key properties of 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole?
3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole has a molecular weight of 363.59 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole is sourced from PubChem (CID 123555378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).