(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H18ClNO3 — CID 51703815

IUPAC(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO3/c17-12-6-3-5-11(8-12)15(19)18-13-7-2-1-4-10(13)9-14(18)16(20)21/h3,5-6,8,10,13-14H,1-2,4,7,9H2,(H,20,21)/t10-,13+,14+/m0/s1
InChIKeyGPMRWWDIUGJBIG-ZLKJLUDKSA-N
MW307.78 g/mol
LogP3.20
Rot. Bonds2

About (2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 51703815) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID51703815
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO3/c17-12-6-3-5-11(8-12)15(19)18-13-7-2-1-4-10(13)9-14(18)16(20)21/h3,5-6,8,10,13-14H,1-2,4,7,9H2,(H,20,21)/t10-,13+,14+/m0/s1
InChIKeyGPMRWWDIUGJBIG-ZLKJLUDKSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 51703815) is (2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1.
What is the InChIKey of (2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GPMRWWDIUGJBIG-ZLKJLUDKSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-12-6-3-5-11(8-12)15(19)18-13-7-2-1-4-10(13)9-14(18)16(20)21/h3,5-6,8,10,13-14H,1-2,4,7,9H2,(H,20,21)/t10-,13+,14+/m0/s1.
What are the key properties of (2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 51703815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).