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

C14H20ClN3O2 — CID 124833483

IUPAC(2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1c(Cl)cnc1CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C14H20ClN3O2/c1-17-12(15)7-16-13(17)8-18-10-5-3-2-4-9(10)6-11(18)14(19)20/h7,9-11H,2-6,8H2,1H3,(H,19,20)/t9-,10-,11+/m1/s1
InChIKeyALPNXFMMNJRTHA-MXWKQRLJSA-N
MW297.79 g/mol
LogP2.29
Rot. Bonds3

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

(2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124833483) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124833483
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name(2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1c(Cl)cnc1CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C14H20ClN3O2/c1-17-12(15)7-16-13(17)8-18-10-5-3-2-4-9(10)6-11(18)14(19)20/h7,9-11H,2-6,8H2,1H3,(H,19,20)/t9-,10-,11+/m1/s1
InChIKeyALPNXFMMNJRTHA-MXWKQRLJSA-N
XLogP2.29
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426766
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
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
1-[(3-propylimidazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471127
3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 55148655
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
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950
1-[(4-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79426908
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144128

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (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) is (2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cn1c(Cl)cnc1CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O.
What is the InChIKey of (2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ALPNXFMMNJRTHA-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17-12(15)7-16-13(17)8-18-10-5-3-2-4-9(10)6-11(18)14(19)20/h7,9-11H,2-6,8H2,1H3,(H,19,20)/t9-,10-,11+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 297.79 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124833483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).