2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C20H18ClN3O3S — CID 141226557

IUPAC2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)NSc1ccccc1Cl)CC2
InChIInChI=1S/C20H18ClN3O3S/c21-15-6-2-4-8-18(15)28-22-20(27)23-10-9-17-14(11-23)13-5-1-3-7-16(13)24(17)12-19(25)26/h1-8H,9-12H2,(H,22,27)(H,25,26)
InChIKeyWGXWASMENGWJKZ-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.15
Rot. Bonds4

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

2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 141226557) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID141226557
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)NSc1ccccc1Cl)CC2
InChIInChI=1S/C20H18ClN3O3S/c21-15-6-2-4-8-18(15)28-22-20(27)23-10-9-17-14(11-23)13-5-1-3-7-16(13)24(17)12-19(25)26/h1-8H,9-12H2,(H,22,27)(H,25,26)
InChIKeyWGXWASMENGWJKZ-UHFFFAOYSA-N
XLogP4.15
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11537570
2-(2-Benzyl-6-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 57395128
2-(2-Benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 57403960
2-(2-acetyl-8-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 76321282
2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811656
2-[3-[(2-Chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811657
2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 68504891
2-[2-[(2-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 68506592
2-[2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 68506667
2-[3-[[4-(2-Chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid
CID 69154732
2-[2-[fluoro(phenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 87478672
2-[3-[1-(2-Chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 130422430

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 141226557) is 2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)NSc1ccccc1Cl)CC2.
What is the InChIKey of 2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is WGXWASMENGWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c21-15-6-2-4-8-18(15)28-22-20(27)23-10-9-17-14(11-23)13-5-1-3-7-16(13)24(17)12-19(25)26/h1-8H,9-12H2,(H,22,27)(H,25,26).
What are the key properties of 2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 415.90 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 141226557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).