2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C26H28N2O3 — CID 54580742

IUPAC2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1CCCc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C26H28N2O3/c1-27(26(31)21-11-6-8-17-7-2-3-9-19(17)21)18-13-14-24-22(15-25(29)30)20-10-4-5-12-23(20)28(24)16-18/h2-5,7,9-10,12,18,21H,6,8,11,13-16H2,1H3,(H,29,30)/t18-,21?/m1/s1
InChIKeyNCHMLYQLIKIWRI-ITUIMRKVSA-N
MW416.52 g/mol
LogP4.16
Rot. Bonds4

About 2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54580742) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54580742
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1CCCc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C26H28N2O3/c1-27(26(31)21-11-6-8-17-7-2-3-9-19(17)21)18-13-14-24-22(15-25(29)30)20-10-4-5-12-23(20)28(24)16-18/h2-5,7,9-10,12,18,21H,6,8,11,13-16H2,1H3,(H,29,30)/t18-,21?/m1/s1
InChIKeyNCHMLYQLIKIWRI-ITUIMRKVSA-N
XLogP4.16
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.16
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-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54580742) is 2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)C1CCCc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is NCHMLYQLIKIWRI-ITUIMRKVSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-27(26(31)21-11-6-8-17-7-2-3-9-19(17)21)18-13-14-24-22(15-25(29)30)20-10-4-5-12-23(20)28(24)16-18/h2-5,7,9-10,12,18,21H,6,8,11,13-16H2,1H3,(H,29,30)/t18-,21?/m1/s1.
What are the key properties of 2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 416.52 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[methyl(1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54580742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).