(2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane

C14H25NO3 — CID 144603814

IUPAC(2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane
SMILESCC.CC(=O)N1C2CCCC[C@@]2(C)C[C@H]1C(=O)O
InChIInChI=1S/C12H19NO3.C2H6/c1-8(14)13-9(11(15)16)7-12(2)6-4-3-5-10(12)13;1-2/h9-10H,3-7H2,1-2H3,(H,15,16);1-2H3/t9-,10?,12-;/m0./s1
InChIKeyZZVHIKZVHHPQJO-FMDYATEQSA-N
MW255.36 g/mol
LogP2.67
Rot. Bonds1

About (2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane

(2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane (PubChem CID 144603814) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name(2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane
PubChem CID144603814
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane
SMILESCC.CC(=O)N1C2CCCC[C@@]2(C)C[C@H]1C(=O)O
InChIInChI=1S/C12H19NO3.C2H6/c1-8(14)13-9(11(15)16)7-12(2)6-4-3-5-10(12)13;1-2/h9-10H,3-7H2,1-2H3,(H,15,16);1-2H3/t9-,10?,12-;/m0./s1
InChIKeyZZVHIKZVHHPQJO-FMDYATEQSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830
(3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
CID 130764332
1-(2,2-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid
CID 79853568
(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid
CID 15322398
carbonic acid;1,2-dimethylcyclohexan-1-amine
CID 173050882
(2R)-1-[2-(1-methylcyclopropyl)ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069658
1-(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone
CID 172577727
(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 110838436
(2R)-1-(3-methylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034861
1-[(2,2-dimethylcyclohexyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107439003
carbamic acid;1,2-dimethylcyclohexan-1-amine
CID 175425918
1-methyl-2-(2-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 83216148

Frequently Asked Questions

What is the IUPAC name of (2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane?
The IUPAC name of (2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane (CID 144603814) is (2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane.
What is the SMILES notation for (2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane?
The canonical SMILES for (2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane is CC.CC(=O)N1C2CCCC[C@@]2(C)C[C@H]1C(=O)O.
What is the InChIKey of (2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane?
The InChIKey is ZZVHIKZVHHPQJO-FMDYATEQSA-N. The full InChI is InChI=1S/C12H19NO3.C2H6/c1-8(14)13-9(11(15)16)7-12(2)6-4-3-5-10(12)13;1-2/h9-10H,3-7H2,1-2H3,(H,15,16);1-2H3/t9-,10?,12-;/m0./s1.
What are the key properties of (2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane?
(2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane has a molecular weight of 255.36 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS)-1-acetyl-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylic acid;ethane is sourced from PubChem (CID 144603814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).