(2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H22N4O2 — CID 125148797

IUPAC(2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C18H22N4O2/c23-18(24)17-10-13-6-4-5-9-16(13)21(17)12-14-11-19-22(20-14)15-7-2-1-3-8-15/h1-3,7-8,11,13,16-17H,4-6,9-10,12H2,(H,23,24)/t13-,16+,17+/m1/s1
InChIKeyNSXVPRISTQCNCZ-COXVUDFISA-N
MW326.40 g/mol
LogP2.48
Rot. Bonds4

About (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125148797) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125148797
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C18H22N4O2/c23-18(24)17-10-13-6-4-5-9-16(13)21(17)12-14-11-19-22(20-14)15-7-2-1-3-8-15/h1-3,7-8,11,13,16-17H,4-6,9-10,12H2,(H,23,24)/t13-,16+,17+/m1/s1
InChIKeyNSXVPRISTQCNCZ-COXVUDFISA-N
XLogP2.48
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471528
(2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144052
(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041096
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
(2S,3aR,7aR)-1-[(3,4-dichlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833645
(2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148100
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144128
(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124697538
(2S,3aS,7aR)-1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125138140
1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041195

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125148797) is (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is NSXVPRISTQCNCZ-COXVUDFISA-N. The full InChI is InChI=1S/C18H22N4O2/c23-18(24)17-10-13-6-4-5-9-16(13)21(17)12-14-11-19-22(20-14)15-7-2-1-3-8-15/h1-3,7-8,11,13,16-17H,4-6,9-10,12H2,(H,23,24)/t13-,16+,17+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125148797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).