ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate

C37H73NO2 — CID 143410244

IUPACethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate
SMILESCC.CC.CC.CC.CC.CC.CCC(C)(C)CCC1(C)CCC(c2cn(C)c3cc(C(=O)OC)ccc23)CC1
InChIInChI=1S/C25H37NO2.6C2H6/c1-7-24(2,3)14-15-25(4)12-10-18(11-13-25)21-17-26(5)22-16-19(23(27)28-6)8-9-20(21)22;6*1-2/h8-9,16-18H,7,10-15H2,1-6H3;6*1-2H3
InChIKeyNDBZGCIIGHOIFD-UHFFFAOYSA-N
MW564.00 g/mol
LogP13.00
Rot. Bonds6

About ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate

ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate (PubChem CID 143410244) has the molecular formula C37H73NO2 and a molecular weight of 564.00 g/mol. Its IUPAC name is ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate
PubChem CID143410244
Molecular FormulaC37H73NO2
Molecular Weight564.00 g/mol
Exact Mass563.56
IUPAC Nameethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate
SMILESCC.CC.CC.CC.CC.CC.CCC(C)(C)CCC1(C)CCC(c2cn(C)c3cc(C(=O)OC)ccc23)CC1
InChIInChI=1S/C25H37NO2.6C2H6/c1-7-24(2,3)14-15-25(4)12-10-18(11-13-25)21-17-26(5)22-16-19(23(27)28-6)8-9-20(21)22;6*1-2/h8-9,16-18H,7,10-15H2,1-6H3;6*1-2H3
InChIKeyNDBZGCIIGHOIFD-UHFFFAOYSA-N
XLogP13.00
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bromo 3-cyclopentyl-1-methylindole-6-carboxylate
CID 141325350
methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate
CID 90128387
ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166835
methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate
CID 66969307
methyl 3-cyclopropyl-1-(2H-tetrazol-5-yl)indole-5-carboxylate
CID 66782433
methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate
CID 68921984
methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate
CID 170901635
methyl 4-methoxy-3-piperidin-4-ylbenzoate
CID 139793069
methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166836
methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate
CID 170838821
N-cyclopropylsulfonyl-1-methyl-3-[(1R,3S)-3-methylcyclopentyl]indole-6-carboxamide
CID 155538889
methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 87398209

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate?
The IUPAC name of ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate (CID 143410244) is ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate.
What is the SMILES notation for ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate?
The canonical SMILES for ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate is CC.CC.CC.CC.CC.CC.CCC(C)(C)CCC1(C)CCC(c2cn(C)c3cc(C(=O)OC)ccc23)CC1.
What is the InChIKey of ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate?
The InChIKey is NDBZGCIIGHOIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO2.6C2H6/c1-7-24(2,3)14-15-25(4)12-10-18(11-13-25)21-17-26(5)22-16-19(23(27)28-6)8-9-20(21)22;6*1-2/h8-9,16-18H,7,10-15H2,1-6H3;6*1-2H3.
What are the key properties of ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate?
ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate has a molecular weight of 564.00 g/mol, XLogP of 13.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[4-(3,3-dimethylpentyl)-4-methylcyclohexyl]-1-methylindole-6-carboxylate is sourced from PubChem (CID 143410244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).