2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C21H22N2O3S — CID 58349685

IUPAC2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1cccs1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C21H22N2O3S/c1-22(20(24)11-15-5-4-10-27-15)14-8-9-19-17(12-21(25)26)16-6-2-3-7-18(16)23(19)13-14/h2-7,10,14H,8-9,11-13H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeyHAYWZDCPFXQSPK-CQSZACIVSA-N
MW382.49 g/mol
LogP3.35
Rot. Bonds5

About 2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 58349685) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID58349685
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1cccs1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C21H22N2O3S/c1-22(20(24)11-15-5-4-10-27-15)14-8-9-19-17(12-21(25)26)16-6-2-3-7-18(16)23(19)13-14/h2-7,10,14H,8-9,11-13H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeyHAYWZDCPFXQSPK-CQSZACIVSA-N
XLogP3.35
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 58349685) is 2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)Cc1cccs1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is HAYWZDCPFXQSPK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-22(20(24)11-15-5-4-10-27-15)14-8-9-19-17(12-21(25)26)16-6-2-3-7-18(16)23(19)13-14/h2-7,10,14H,8-9,11-13H2,1H3,(H,25,26)/t14-/m1/s1.
What are the key properties of 2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 382.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 58349685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).