2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C27H29FN2O4 — CID 54582729

IUPAC2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C27H29FN2O4/c1-29(26(33)27(12-14-34-15-13-27)18-6-8-19(28)9-7-18)20-10-11-24-22(16-25(31)32)21-4-2-3-5-23(21)30(24)17-20/h2-9,20H,10-17H2,1H3,(H,31,32)/t20-/m1/s1
InChIKeyNJERBSIVWAFMTQ-HXUWFJFHSA-N
MW464.54 g/mol
LogP3.93
Rot. Bonds5

About 2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54582729) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54582729
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C27H29FN2O4/c1-29(26(33)27(12-14-34-15-13-27)18-6-8-19(28)9-7-18)20-10-11-24-22(16-25(31)32)21-4-2-3-5-23(21)30(24)17-20/h2-9,20H,10-17H2,1H3,(H,31,32)/t20-/m1/s1
InChIKeyNJERBSIVWAFMTQ-HXUWFJFHSA-N
XLogP3.93
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54582729) is 2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is NJERBSIVWAFMTQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-29(26(33)27(12-14-34-15-13-27)18-6-8-19(28)9-7-18)20-10-11-24-22(16-25(31)32)21-4-2-3-5-23(21)30(24)17-20/h2-9,20H,10-17H2,1H3,(H,31,32)/t20-/m1/s1.
What are the key properties of 2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 464.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54582729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).