2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C50H52FN5O6 — CID 67311047

About 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 67311047) has the molecular formula C50H52FN5O6 and a molecular weight of 837.99 g/mol. Its IUPAC name is 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
• PubChem CID: 67311047
• Molecular Formula: C50H52FN5O6
• Molecular Weight: 837.99 g/mol
• Exact Mass: 837.39
• IUPAC Name: 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
• SMILES: CCN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.CN(C(=O)C1CC1c1ccncc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
• InChI: InChI=1S/C26H27FN2O3.C24H25N3O3/c1-2-28(25(32)26(13-14-26)17-7-9-18(27)10-8-17)19-11-12-23-21(15-24(30)31)20-5-3-4-6-22(20)29(23)16-19;1-26(24(30)20-12-18(20)15-8-10-25-11-9-15)16-6-7-22-19(13-23(28)29)17-4-2-3-5-21(17)27(22)14-16/h3-10,19H,2,11-16H2,1H3,(H,30,31);2-5,8-11,16,18,20H,6-7,12-14H2,1H3,(H,28,29)/t19-;16-,18?,20?/m11/s1
• InChIKey: SUCHALIGMRHMSO-OEOBMWCISA-N
• XLogP: 7.54
• TPSA: 137.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.99
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The IUPAC name of 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 67311047) is 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

What is the SMILES notation for 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The canonical SMILES for 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CCN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.CN(C(=O)C1CC1c1ccncc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.

What is the InChIKey of 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The InChIKey is SUCHALIGMRHMSO-OEOBMWCISA-N. The full InChI is InChI=1S/C26H27FN2O3.C24H25N3O3/c1-2-28(25(32)26(13-14-26)17-7-9-18(27)10-8-17)19-11-12-23-21(15-24(30)31)20-5-3-4-6-22(20)29(23)16-19;1-26(24(30)20-12-18(20)15-8-10-25-11-9-15)16-6-7-22-19(13-23(28)29)17-4-2-3-5-21(17)27(22)14-16/h3-10,19H,2,11-16H2,1H3,(H,30,31);2-5,8-11,16,18,20H,6-7,12-14H2,1H3,(H,28,29)/t19-;16-,18?,20?/m11/s1.

What are the key properties of 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 837.99 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 67311047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).