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

C19H27NO3 — CID 124682854

IUPAC(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)Oc1cccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C19H27NO3/c1-13(2)23-16-8-5-6-14(10-16)12-20-17-9-4-3-7-15(17)11-18(20)19(21)22/h5-6,8,10,13,15,17-18H,3-4,7,9,11-12H2,1-2H3,(H,21,22)/t15-,17-,18-/m0/s1
InChIKeyVXUPYJUAUQPCQP-SZMVWBNQSA-N
MW317.43 g/mol
LogP3.69
Rot. Bonds5

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

(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124682854) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124682854
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)Oc1cccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C19H27NO3/c1-13(2)23-16-8-5-6-14(10-16)12-20-17-9-4-3-7-15(17)11-18(20)19(21)22/h5-6,8,10,13,15,17-18H,3-4,7,9,11-12H2,1-2H3,(H,21,22)/t15-,17-,18-/m0/s1
InChIKeyVXUPYJUAUQPCQP-SZMVWBNQSA-N
XLogP3.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124682854) is (2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)Oc1cccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)c1.
What is the InChIKey of (2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VXUPYJUAUQPCQP-SZMVWBNQSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13(2)23-16-8-5-6-14(10-16)12-20-17-9-4-3-7-15(17)11-18(20)19(21)22/h5-6,8,10,13,15,17-18H,3-4,7,9,11-12H2,1-2H3,(H,21,22)/t15-,17-,18-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124682854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).