2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C19H18ClFN4O2 — CID 66571712

IUPAC2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1ncc(F)cn1)[C@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
InChIInChI=1S/C19H18ClFN4O2/c1-24(19-22-8-12(21)9-23-19)13-3-5-16-15(7-18(26)27)14-4-2-11(20)6-17(14)25(16)10-13/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyDKYQXNKMOGONOO-ZDUSSCGKSA-N
MW388.83 g/mol
LogP3.30
Rot. Bonds4

About 2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66571712) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is 2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66571712
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1ncc(F)cn1)[C@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
InChIInChI=1S/C19H18ClFN4O2/c1-24(19-22-8-12(21)9-23-19)13-3-5-16-15(7-18(26)27)14-4-2-11(20)6-17(14)25(16)10-13/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyDKYQXNKMOGONOO-ZDUSSCGKSA-N
XLogP3.30
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66571712) is 2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(c1ncc(F)cn1)[C@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1.
What is the InChIKey of 2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is DKYQXNKMOGONOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c1-24(19-22-8-12(21)9-23-19)13-3-5-16-15(7-18(26)27)14-4-2-11(20)6-17(14)25(16)10-13/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,26,27)/t13-/m0/s1.
What are the key properties of 2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 388.83 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66571712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).