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

C19H16Cl2N2O2 — CID 162645262

IUPAC(1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@]1(c2ccc(Cl)cc2Cl)N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C19H16Cl2N2O2/c1-19(13-7-6-10(20)8-14(13)21)17-12(9-16(23-19)18(24)25)11-4-2-3-5-15(11)22-17/h2-8,16,22-23H,9H2,1H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyUKUMXGWYVYZVSU-QFBILLFUSA-N
MW375.26 g/mol
LogP4.34
Rot. Bonds2

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

(1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 162645262) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is (1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID162645262
Molecular FormulaC19H16Cl2N2O2
Molecular Weight375.26 g/mol
Exact Mass374.06
IUPAC Name(1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@]1(c2ccc(Cl)cc2Cl)N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C19H16Cl2N2O2/c1-19(13-7-6-10(20)8-14(13)21)17-12(9-16(23-19)18(24)25)11-4-2-3-5-15(11)22-17/h2-8,16,22-23H,9H2,1H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyUKUMXGWYVYZVSU-QFBILLFUSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 162645262) is (1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is C[C@]1(c2ccc(Cl)cc2Cl)N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is UKUMXGWYVYZVSU-QFBILLFUSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c1-19(13-7-6-10(20)8-14(13)21)17-12(9-16(23-19)18(24)25)11-4-2-3-5-15(11)22-17/h2-8,16,22-23H,9H2,1H3,(H,24,25)/t16-,19+/m0/s1.
What are the key properties of (1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(1R,3S)-1-(2,4-dichlorophenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 375.26 g/mol, XLogP of 4.34, 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)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 162645262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).