3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid

C18H23NO4 — CID 122028438

IUPAC3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
SMILESCOC(=O)C1CC2CCCCC2N1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H23NO4/c1-23-18(22)16-10-13-6-2-3-8-15(13)19(16)11-12-5-4-7-14(9-12)17(20)21/h4-5,7,9,13,15-16H,2-3,6,8,10-11H2,1H3,(H,20,21)
InChIKeyAKHFDPVMNUUZCZ-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.69
Rot. Bonds4

About 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid

3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid (PubChem CID 122028438) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
PubChem CID122028438
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
SMILESCOC(=O)C1CC2CCCCC2N1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H23NO4/c1-23-18(22)16-10-13-6-2-3-8-15(13)19(16)11-12-5-4-7-14(9-12)17(20)21/h4-5,7,9,13,15-16H,2-3,6,8,10-11H2,1H3,(H,20,21)
InChIKeyAKHFDPVMNUUZCZ-UHFFFAOYSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid with MolForge

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Related Compounds

(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124682854
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793345
butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 69195993
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl (2S,3aR,7aR)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124732329
methyl (2S,3aR,7aR)-1-(2-pyridin-4-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793095
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124740023
methyl (2S,3aS,7aR)-1-[2-(benzylcarbamoylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838839
methyl (2S,3aR,7aS)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94446641
1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041117

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid (CID 122028438) is 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid is COC(=O)C1CC2CCCCC2N1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid?
The InChIKey is AKHFDPVMNUUZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-23-18(22)16-10-13-6-2-3-8-15(13)19(16)11-12-5-4-7-14(9-12)17(20)21/h4-5,7,9,13,15-16H,2-3,6,8,10-11H2,1H3,(H,20,21).
What are the key properties of 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid?
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122028438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).