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

C21H26N2O3 — CID 54584672

IUPAC2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C21H26N2O3/c1-22(21(26)14-6-2-3-7-14)15-10-11-19-17(12-20(24)25)16-8-4-5-9-18(16)23(19)13-15/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyYHXZGXZHSNNBPC-OAHLLOKOSA-N
MW354.45 g/mol
LogP3.23
Rot. Bonds4

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

2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54584672) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54584672
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C21H26N2O3/c1-22(21(26)14-6-2-3-7-14)15-10-11-19-17(12-20(24)25)16-8-4-5-9-18(16)23(19)13-15/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyYHXZGXZHSNNBPC-OAHLLOKOSA-N
XLogP3.23
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.23
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-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54584672) is 2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)C1CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is YHXZGXZHSNNBPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-22(21(26)14-6-2-3-7-14)15-10-11-19-17(12-20(24)25)16-8-4-5-9-18(16)23(19)13-15/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 354.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[cyclopentanecarbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54584672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).