(1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C19H16Cl2N2O2 — CID 162674215

IUPAC(1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C19H16Cl2N2O2/c1-19(18(24)25)9-13-11-4-2-3-5-15(11)22-16(13)17(23-19)12-7-6-10(20)8-14(12)21/h2-8,17,22-23H,9H2,1H3,(H,24,25)/t17-,19+/m1/s1
InChIKeyVMMICTYCEOPRSD-MJGOQNOKSA-N
MW375.26 g/mol
LogP4.55
Rot. Bonds2

About (1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 162674215) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is (1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID162674215
Molecular FormulaC19H16Cl2N2O2
Molecular Weight375.26 g/mol
Exact Mass374.06
IUPAC Name(1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C19H16Cl2N2O2/c1-19(18(24)25)9-13-11-4-2-3-5-15(11)22-16(13)17(23-19)12-7-6-10(20)8-14(12)21/h2-8,17,22-23H,9H2,1H3,(H,24,25)/t17-,19+/m1/s1
InChIKeyVMMICTYCEOPRSD-MJGOQNOKSA-N
XLogP4.55
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.55
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)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 162674215) is (1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is C[C@@]1(C(=O)O)Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1.
What is the InChIKey of (1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is VMMICTYCEOPRSD-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c1-19(18(24)25)9-13-11-4-2-3-5-15(11)22-16(13)17(23-19)12-7-6-10(20)8-14(12)21/h2-8,17,22-23H,9H2,1H3,(H,24,25)/t17-,19+/m1/s1.
What are the key properties of (1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(1R,3S)-1-(2,4-dichlorophenyl)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 375.26 g/mol, XLogP of 4.55, 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)-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 162674215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).