(1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C18H12Cl2F2N2O2 — CID 121344417

IUPAC(1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@@H](c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C18H12Cl2F2N2O2/c19-7-1-2-8(11(20)3-7)16-17-10(5-15(24-16)18(25)26)9-4-12(21)13(22)6-14(9)23-17/h1-4,6,15-16,23-24H,5H2,(H,25,26)/t15-,16+/m0/s1
InChIKeyKWDZILRZRSWDHK-JKSUJKDBSA-N
MW397.21 g/mol
LogP4.44
Rot. Bonds2

About (1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

(1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 121344417) has the molecular formula C18H12Cl2F2N2O2 and a molecular weight of 397.21 g/mol. Its IUPAC name is (1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID121344417
Molecular FormulaC18H12Cl2F2N2O2
Molecular Weight397.21 g/mol
Exact Mass396.02
IUPAC Name(1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@@H](c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C18H12Cl2F2N2O2/c19-7-1-2-8(11(20)3-7)16-17-10(5-15(24-16)18(25)26)9-4-12(21)13(22)6-14(9)23-17/h1-4,6,15-16,23-24H,5H2,(H,25,26)/t15-,16+/m0/s1
InChIKeyKWDZILRZRSWDHK-JKSUJKDBSA-N
XLogP4.44
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 121344417) is (1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)[C@@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@@H](c2ccc(Cl)cc2Cl)N1.
What is the InChIKey of (1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is KWDZILRZRSWDHK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H12Cl2F2N2O2/c19-7-1-2-8(11(20)3-7)16-17-10(5-15(24-16)18(25)26)9-4-12(21)13(22)6-14(9)23-17/h1-4,6,15-16,23-24H,5H2,(H,25,26)/t15-,16+/m0/s1.
What are the key properties of (1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 397.21 g/mol, XLogP of 4.44, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 121344417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).