(1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C26H23ClFN3O2 — CID 92706549

IUPAC(1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C26H23ClFN3O2/c1-33-20-9-4-17(5-10-20)25-24-21(22-14-18(27)6-11-23(22)30-24)12-13-31(25)26(32)29-15-16-2-7-19(28)8-3-16/h2-11,14,25,30H,12-13,15H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeySNBFVUIATSWHCX-RUZDIDTESA-N
MW463.94 g/mol
LogP5.83
Rot. Bonds4

About (1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

(1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 92706549) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is (1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name(1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID92706549
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC Name(1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C26H23ClFN3O2/c1-33-20-9-4-17(5-10-20)25-24-21(22-14-18(27)6-11-23(22)30-24)12-13-31(25)26(32)29-15-16-2-7-19(28)8-3-16/h2-11,14,25,30H,12-13,15H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeySNBFVUIATSWHCX-RUZDIDTESA-N
XLogP5.83
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.83
H-Bond Donors ≤ 52
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)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of (1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 92706549) is (1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for (1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for (1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of (1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is SNBFVUIATSWHCX-RUZDIDTESA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-33-20-9-4-17(5-10-20)25-24-21(22-14-18(27)6-11-23(22)30-24)12-13-31(25)26(32)29-15-16-2-7-19(28)8-3-16/h2-11,14,25,30H,12-13,15H2,1H3,(H,29,32)/t25-/m1/s1.
What are the key properties of (1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
(1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 463.94 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-chloro-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 92706549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).