5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole

C20H31N — CID 106986461

IUPAC5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole
SMILESCC(C)(C)c1ccc2c(c1)C(C1CCCCC1(C)C)CN2
InChIInChI=1S/C20H31N/c1-19(2,3)14-9-10-18-15(12-14)16(13-21-18)17-8-6-7-11-20(17,4)5/h9-10,12,16-17,21H,6-8,11,13H2,1-5H3
InChIKeyCIMKZLJGCXOSQW-UHFFFAOYSA-N
MW285.48 g/mol
LogP5.71
Rot. Bonds1

About 5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole

5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole (PubChem CID 106986461) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole
PubChem CID106986461
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole
SMILESCC(C)(C)c1ccc2c(c1)C(C1CCCCC1(C)C)CN2
InChIInChI=1S/C20H31N/c1-19(2,3)14-9-10-18-15(12-14)16(13-21-18)17-8-6-7-11-20(17,4)5/h9-10,12,16-17,21H,6-8,11,13H2,1-5H3
InChIKeyCIMKZLJGCXOSQW-UHFFFAOYSA-N
XLogP5.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-methylcyclopentyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106985958
6-tert-butyl-3-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-indole
CID 112710647
3,6-ditert-butyl-1,2,3,4-tetrahydroquinoline
CID 63386279
3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106986085
3-cyclopropyl-5-methyl-2,3-dihydro-1H-indole
CID 106985758
8-tert-butyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
CID 84626454
7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84623984
7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 90244467
butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane
CID 143070018
(4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176238
7-tert-butyl-N,4,4-trimethyl-2,3-dihydro-1H-naphthalen-1-amine
CID 84632092
5-bromo-3-cyclobutyl-2,3-dihydro-1H-indole
CID 106986337

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole?
The IUPAC name of 5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole (CID 106986461) is 5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole?
The canonical SMILES for 5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole is CC(C)(C)c1ccc2c(c1)C(C1CCCCC1(C)C)CN2.
What is the InChIKey of 5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole?
The InChIKey is CIMKZLJGCXOSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N/c1-19(2,3)14-9-10-18-15(12-14)16(13-21-18)17-8-6-7-11-20(17,4)5/h9-10,12,16-17,21H,6-8,11,13H2,1-5H3.
What are the key properties of 5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole?
5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole has a molecular weight of 285.48 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,2-dimethylcyclohexyl)-2,3-dihydro-1H-indole is sourced from PubChem (CID 106986461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).