3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole

C23H31NO — CID 85292216

IUPAC3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole
SMILESCC(=CCc1c[nH]c2ccccc12)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C23H31NO/c1-17(8-7-9-18(2)13-15-22-23(3,4)25-22)12-14-19-16-24-21-11-6-5-10-20(19)21/h5-6,9-12,16,22,24H,7-8,13-15H2,1-4H3
InChIKeyBIIIFRMIOHESGY-UHFFFAOYSA-N
MW337.51 g/mol
LogP6.34
Rot. Bonds8

About 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole

3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole (PubChem CID 85292216) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole.

Molecular Properties

Compound Name3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole
PubChem CID85292216
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole
SMILESCC(=CCc1c[nH]c2ccccc12)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C23H31NO/c1-17(8-7-9-18(2)13-15-22-23(3,4)25-22)12-14-19-16-24-21-11-6-5-10-20(19)21/h5-6,9-12,16,22,24H,7-8,13-15H2,1-4H3
InChIKeyBIIIFRMIOHESGY-UHFFFAOYSA-N
XLogP6.34
TPSA28.32 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole with MolForge

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Related Compounds

3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole
CID 71745531
[(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol
CID 101253753
2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877
3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 101117785
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
(2Z)-N-[2-(1H-indol-3-yl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 92525977
2,2-dimethyl-3-[(3Z)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane
CID 102406914
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(1H-indol-3-yl)propanamide
CID 70154649
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-1H-indole
CID 57218334
CID 135044640
CID 135044640

Frequently Asked Questions

What is the IUPAC name of 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole?
The IUPAC name of 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole (CID 85292216) is 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole.
What is the SMILES notation for 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole?
The canonical SMILES for 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole is CC(=CCc1c[nH]c2ccccc12)CCC=C(C)CCC1OC1(C)C.
What is the InChIKey of 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole?
The InChIKey is BIIIFRMIOHESGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-17(8-7-9-18(2)13-15-22-23(3,4)25-22)12-14-19-16-24-21-11-6-5-10-20(19)21/h5-6,9-12,16,22,24H,7-8,13-15H2,1-4H3.
What are the key properties of 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole?
3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole has a molecular weight of 337.51 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-1H-indole is sourced from PubChem (CID 85292216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).