2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C25H26N2O3 — CID 54587620

IUPAC2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1CCc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C25H26N2O3/c1-26(25(30)20-12-10-16-6-2-3-7-18(16)20)17-11-13-23-21(14-24(28)29)19-8-4-5-9-22(19)27(23)15-17/h2-9,17,20H,10-15H2,1H3,(H,28,29)/t17-,20?/m1/s1
InChIKeyUCCMVFFQDOSLQJ-DIAVIDTQSA-N
MW402.49 g/mol
LogP3.77
Rot. Bonds4

About 2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54587620) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54587620
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1CCc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C25H26N2O3/c1-26(25(30)20-12-10-16-6-2-3-7-18(16)20)17-11-13-23-21(14-24(28)29)19-8-4-5-9-22(19)27(23)15-17/h2-9,17,20H,10-15H2,1H3,(H,28,29)/t17-,20?/m1/s1
InChIKeyUCCMVFFQDOSLQJ-DIAVIDTQSA-N
XLogP3.77
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.77
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-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54587620) is 2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)C1CCc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is UCCMVFFQDOSLQJ-DIAVIDTQSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-26(25(30)20-12-10-16-6-2-3-7-18(16)20)17-11-13-23-21(14-24(28)29)19-8-4-5-9-22(19)27(23)15-17/h2-9,17,20H,10-15H2,1H3,(H,28,29)/t17-,20?/m1/s1.
What are the key properties of 2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 402.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[2,3-dihydro-1H-indene-1-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54587620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).