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

C17H21N5O2 — CID 125144052

IUPAC(2S,3aR,7aS)-1-[(1-phenyltetrazol-5-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]2N1Cc1nnnn1-c1ccccc1
InChIInChI=1S/C17H21N5O2/c23-17(24)15-10-12-6-4-5-9-14(12)21(15)11-16-18-19-20-22(16)13-7-2-1-3-8-13/h1-3,7-8,12,14-15H,4-6,9-11H2,(H,23,24)/t12-,14+,15+/m1/s1
InChIKeyOEOHZEJKXCBISS-SNPRPXQTSA-N
MW327.39 g/mol
LogP1.88
Rot. Bonds4

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

(2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125144052) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125144052
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(2S,3aR,7aS)-1-[(1-phenyltetrazol-5-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]2N1Cc1nnnn1-c1ccccc1
InChIInChI=1S/C17H21N5O2/c23-17(24)15-10-12-6-4-5-9-14(12)21(15)11-16-18-19-20-22(16)13-7-2-1-3-8-13/h1-3,7-8,12,14-15H,4-6,9-11H2,(H,23,24)/t12-,14+,15+/m1/s1
InChIKeyOEOHZEJKXCBISS-SNPRPXQTSA-N
XLogP1.88
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148797
1-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471528
1-[(2R)-2-[(2S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95343995
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
(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
1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169260
(2S,3aR,7aR)-1-[(3,4-dichlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833645
(1-phenyltetrazol-5-yl)methyl cyclopentanecarboxylate
CID 60602109
(2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833483
(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94032320
phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95332947

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125144052) is (2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[(1-phenyltetrazol-5-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]2N1Cc1nnnn1-c1ccccc1.
What is the InChIKey of (2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is OEOHZEJKXCBISS-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-17(24)15-10-12-6-4-5-9-14(12)21(15)11-16-18-19-20-22(16)13-7-2-1-3-8-13/h1-3,7-8,12,14-15H,4-6,9-11H2,(H,23,24)/t12-,14+,15+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 327.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125144052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).