2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C23H23ClN2O3 — CID 54583707

IUPAC2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C23H23ClN2O3/c1-25(22(27)12-15-6-8-16(24)9-7-15)17-10-11-21-19(13-23(28)29)18-4-2-3-5-20(18)26(21)14-17/h2-9,17H,10-14H2,1H3,(H,28,29)/t17-/m1/s1
InChIKeySSRSQUUAUDSPIV-QGZVFWFLSA-N
MW410.90 g/mol
LogP3.94
Rot. Bonds5

About 2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54583707) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54583707
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C23H23ClN2O3/c1-25(22(27)12-15-6-8-16(24)9-7-15)17-10-11-21-19(13-23(28)29)18-4-2-3-5-20(18)26(21)14-17/h2-9,17H,10-14H2,1H3,(H,28,29)/t17-/m1/s1
InChIKeySSRSQUUAUDSPIV-QGZVFWFLSA-N
XLogP3.94
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.94
H-Bond Donors ≤ 51
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 2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54583707) is 2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is SSRSQUUAUDSPIV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-25(22(27)12-15-6-8-16(24)9-7-15)17-10-11-21-19(13-23(28)29)18-4-2-3-5-20(18)26(21)14-17/h2-9,17H,10-14H2,1H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 410.90 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[[2-(4-chlorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54583707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).