(3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid

C25H35NO5 — CID 70449992

IUPAC(3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid
SMILESCCOC(=O)[C@@](C)(CCC(=O)N1CC(C(=O)O)[C@@H]2CCCC[C@@H]21)CCc1ccccc1
InChIInChI=1S/C25H35NO5/c1-3-31-24(30)25(2,15-13-18-9-5-4-6-10-18)16-14-22(27)26-17-20(23(28)29)19-11-7-8-12-21(19)26/h4-6,9-10,19-21H,3,7-8,11-17H2,1-2H3,(H,28,29)/t19-,20?,21-,25+/m0/s1
InChIKeyKJKDTWKTURQKPV-GYNMQOMHSA-N
MW429.56 g/mol
LogP4.07
Rot. Bonds9

About (3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid

(3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid (PubChem CID 70449992) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid
PubChem CID70449992
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid
SMILESCCOC(=O)[C@@](C)(CCC(=O)N1CC(C(=O)O)[C@@H]2CCCC[C@@H]21)CCc1ccccc1
InChIInChI=1S/C25H35NO5/c1-3-31-24(30)25(2,15-13-18-9-5-4-6-10-18)16-14-22(27)26-17-20(23(28)29)19-11-7-8-12-21(19)26/h4-6,9-10,19-21H,3,7-8,11-17H2,1-2H3,(H,28,29)/t19-,20?,21-,25+/m0/s1
InChIKeyKJKDTWKTURQKPV-GYNMQOMHSA-N
XLogP4.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid?
The IUPAC name of (3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid (CID 70449992) is (3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid?
The canonical SMILES for (3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid is CCOC(=O)[C@@](C)(CCC(=O)N1CC(C(=O)O)[C@@H]2CCCC[C@@H]21)CCc1ccccc1.
What is the InChIKey of (3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid?
The InChIKey is KJKDTWKTURQKPV-GYNMQOMHSA-N. The full InChI is InChI=1S/C25H35NO5/c1-3-31-24(30)25(2,15-13-18-9-5-4-6-10-18)16-14-22(27)26-17-20(23(28)29)19-11-7-8-12-21(19)26/h4-6,9-10,19-21H,3,7-8,11-17H2,1-2H3,(H,28,29)/t19-,20?,21-,25+/m0/s1.
What are the key properties of (3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid?
(3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-[(4R)-4-ethoxycarbonyl-4-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carboxylic acid is sourced from PubChem (CID 70449992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).