2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C24H24N2O3 — CID 54581746

IUPAC2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1Cc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C24H24N2O3/c1-25(24(29)20-12-15-6-2-3-7-17(15)20)16-10-11-22-19(13-23(27)28)18-8-4-5-9-21(18)26(22)14-16/h2-9,16,20H,10-14H2,1H3,(H,27,28)/t16-,20?/m1/s1
InChIKeyDMJXZFVIVSQBHX-QRIPLOBPSA-N
MW388.47 g/mol
LogP3.38
Rot. Bonds4

About 2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54581746) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54581746
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1Cc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C24H24N2O3/c1-25(24(29)20-12-15-6-2-3-7-17(15)20)16-10-11-22-19(13-23(27)28)18-8-4-5-9-21(18)26(22)14-16/h2-9,16,20H,10-14H2,1H3,(H,27,28)/t16-,20?/m1/s1
InChIKeyDMJXZFVIVSQBHX-QRIPLOBPSA-N
XLogP3.38
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54581746) is 2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-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-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)C1Cc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is DMJXZFVIVSQBHX-QRIPLOBPSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-25(24(29)20-12-15-6-2-3-7-17(15)20)16-10-11-22-19(13-23(27)28)18-8-4-5-9-21(18)26(22)14-16/h2-9,16,20H,10-14H2,1H3,(H,27,28)/t16-,20?/m1/s1.
What are the key properties of 2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 388.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(methyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54581746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).