methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C19H16Cl2N2O2 — CID 1204883

IUPACmethyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C19H16Cl2N2O2/c1-25-19(24)16-9-13-11-4-2-3-5-15(11)22-18(13)17(23-16)12-7-6-10(20)8-14(12)21/h2-8,16-17,22-23H,9H2,1H3/t16-,17+/m0/s1
InChIKeyGRNZPDVXMDBGHG-DLBZAZTESA-N
MW375.26 g/mol
LogP4.25
Rot. Bonds2

About methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 1204883) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID1204883
Molecular FormulaC19H16Cl2N2O2
Molecular Weight375.26 g/mol
Exact Mass374.06
IUPAC Namemethyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C19H16Cl2N2O2/c1-25-19(24)16-9-13-11-4-2-3-5-15(11)22-18(13)17(23-16)12-7-6-10(20)8-14(12)21/h2-8,16-17,22-23H,9H2,1H3/t16-,17+/m0/s1
InChIKeyGRNZPDVXMDBGHG-DLBZAZTESA-N
XLogP4.25
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 1204883) is methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1.
What is the InChIKey of methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is GRNZPDVXMDBGHG-DLBZAZTESA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c1-25-19(24)16-9-13-11-4-2-3-5-15(11)22-18(13)17(23-16)12-7-6-10(20)8-14(12)21/h2-8,16-17,22-23H,9H2,1H3/t16-,17+/m0/s1.
What are the key properties of methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 375.26 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 1204883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).