2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid

C21H29NO4 — CID 119061304

IUPAC2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(Cc1ccccc1C(=O)O)CC2
InChIInChI=1S/C21H29NO4/c1-25-21-9-8-17(26-14-15-6-7-15)12-19(21)22(11-10-21)13-16-4-2-3-5-18(16)20(23)24/h2-5,15,17,19H,6-14H2,1H3,(H,23,24)/t17-,19+,21-/m1/s1
InChIKeyGRFTWAGOUWLYAW-SLYNCCJLSA-N
MW359.47 g/mol
LogP3.32
Rot. Bonds7

About 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid

2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid (PubChem CID 119061304) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
PubChem CID119061304
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(Cc1ccccc1C(=O)O)CC2
InChIInChI=1S/C21H29NO4/c1-25-21-9-8-17(26-14-15-6-7-15)12-19(21)22(11-10-21)13-16-4-2-3-5-18(16)20(23)24/h2-5,15,17,19H,6-14H2,1H3,(H,23,24)/t17-,19+,21-/m1/s1
InChIKeyGRFTWAGOUWLYAW-SLYNCCJLSA-N
XLogP3.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid (CID 119061304) is 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid is CO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(Cc1ccccc1C(=O)O)CC2.
What is the InChIKey of 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid?
The InChIKey is GRFTWAGOUWLYAW-SLYNCCJLSA-N. The full InChI is InChI=1S/C21H29NO4/c1-25-21-9-8-17(26-14-15-6-7-15)12-19(21)22(11-10-21)13-16-4-2-3-5-18(16)20(23)24/h2-5,15,17,19H,6-14H2,1H3,(H,23,24)/t17-,19+,21-/m1/s1.
What are the key properties of 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid?
2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid has a molecular weight of 359.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 119061304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).