2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid

C20H17ClN2O2S — CID 57403960

IUPAC2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3ccc(Cl)cc31)CCN(Cc1ccccc1)C2=S
InChIInChI=1S/C20H17ClN2O2S/c21-14-6-7-15-16-8-9-22(11-13-4-2-1-3-5-13)20(26)19(16)23(12-18(24)25)17(15)10-14/h1-7,10H,8-9,11-12H2,(H,24,25)
InChIKeyHGDKZQHNFQCWQC-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.11
Rot. Bonds4

About 2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid

2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid (PubChem CID 57403960) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
PubChem CID57403960
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3ccc(Cl)cc31)CCN(Cc1ccccc1)C2=S
InChIInChI=1S/C20H17ClN2O2S/c21-14-6-7-15-16-8-9-22(11-13-4-2-1-3-5-13)20(26)19(16)23(12-18(24)25)17(15)10-14/h1-7,10H,8-9,11-12H2,(H,24,25)
InChIKeyHGDKZQHNFQCWQC-UHFFFAOYSA-N
XLogP4.11
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3-[(4-chlorophenyl)thio]-2-methyl-1h-indole-1-acetic acid
CID 10090285
2-(2-Benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 42630080
2-(2-Benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 42641856
2-(2-Benzyl-6-fluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 42641966
2-(2-Benzyl-6-bromo-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 57393486
2-(2-Benzyl-6-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 57395128
2-[3-(1-Benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetic acid
CID 57505267
[3-(1-piperidinylcarbonothioyl)-1H-indol-1-yl]acetic acid
CID 951711
3-(7-chloro-4-quinolinyl)-2,5-dimethyl-1H-indole-1-acetic acid
CID 11405875
2-(3-(7-chloroquinolin-4-yl)-2,6-dimethyl-1H-indol-1-yl)acetic acid
CID 44414741
2-(5-(3-(2-(7-chloroquinolin-2-yl)vinyl)benzyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)acetic acid
CID 45270876
2-[2-[(4-Bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
CID 53373330

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid (CID 57403960) is 2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid is O=C(O)Cn1c2c(c3ccc(Cl)cc31)CCN(Cc1ccccc1)C2=S.
What is the InChIKey of 2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The InChIKey is HGDKZQHNFQCWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c21-14-6-7-15-16-8-9-22(11-13-4-2-1-3-5-13)20(26)19(16)23(12-18(24)25)17(15)10-14/h1-7,10H,8-9,11-12H2,(H,24,25).
What are the key properties of 2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid has a molecular weight of 384.89 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid is sourced from PubChem (CID 57403960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).