1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H20ClNO3 — CID 122041216

IUPAC1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1c(Cl)oc2ccccc12
InChIInChI=1S/C18H20ClNO3/c19-17-13(12-6-2-4-8-16(12)23-17)10-20-14-7-3-1-5-11(14)9-15(20)18(21)22/h2,4,6,8,11,14-15H,1,3,5,7,9-10H2,(H,21,22)
InChIKeyAVHJPLLQINDCLQ-UHFFFAOYSA-N
MW333.81 g/mol
LogP4.30
Rot. Bonds3

About 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041216) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041216
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1c(Cl)oc2ccccc12
InChIInChI=1S/C18H20ClNO3/c19-17-13(12-6-2-4-8-16(12)23-17)10-20-14-7-3-1-5-11(14)9-15(20)18(21)22/h2,4,6,8,11,14-15H,1,3,5,7,9-10H2,(H,21,22)
InChIKeyAVHJPLLQINDCLQ-UHFFFAOYSA-N
XLogP4.30
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

3-[1-Benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid
CID 136573245
(2S,4S)-1-(1-benzofuran-2-ylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 164629700
(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 164634427
[(3S)-4-[(2-chloro-1-benzofuran-3-yl)methyl]morpholin-3-yl]methanol
CID 164640761
(3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954230
(3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954231
1-[[5-(2-Fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041095
1-[[5-(4-Fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041176
(3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045645
1-[(3-Chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 166268227
2-[Methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid
CID 70933274
20-Oxa-10-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene
CID 85329648

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041216) is 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1Cc1c(Cl)oc2ccccc12.
What is the InChIKey of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is AVHJPLLQINDCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c19-17-13(12-6-2-4-8-16(12)23-17)10-20-14-7-3-1-5-11(14)9-15(20)18(21)22/h2,4,6,8,11,14-15H,1,3,5,7,9-10H2,(H,21,22).
What are the key properties of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 333.81 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).