2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

C20H17ClN2O3 — CID 11494396

IUPAC2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3cccc(Cl)c31)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C20H17ClN2O3/c21-16-8-4-7-14-15-11-22(20(26)13-5-2-1-3-6-13)10-9-17(15)23(19(14)16)12-18(24)25/h1-8H,9-12H2,(H,24,25)
InChIKeySJSNYYXMOAPKKO-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.58
Rot. Bonds3

About 2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 11494396) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID11494396
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3cccc(Cl)c31)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C20H17ClN2O3/c21-16-8-4-7-14-15-11-22(20(26)13-5-2-1-3-6-13)10-9-17(15)23(19(14)16)12-18(24)25/h1-8H,9-12H2,(H,24,25)
InChIKeySJSNYYXMOAPKKO-UHFFFAOYSA-N
XLogP3.58
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Setipiprant
CID 49843471
1-[(3-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801045
2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
CID 11640178
2-[2-benzoyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11689895
2-[2-(3-chlorobenzoyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11494768
2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11516353
2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11539410
2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11551847
2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11559328
2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11595451
2-[2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610353
2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11624420

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 11494396) is 2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is O=C(O)Cn1c2c(c3cccc(Cl)c31)CN(C(=O)c1ccccc1)CC2.
What is the InChIKey of 2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is SJSNYYXMOAPKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c21-16-8-4-7-14-15-11-22(20(26)13-5-2-1-3-6-13)10-9-17(15)23(19(14)16)12-18(24)25/h1-8H,9-12H2,(H,24,25).
What are the key properties of 2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 368.82 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 11494396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).