2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C23H22FN3O3 — CID 66571547

IUPAC2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCc1ccc2c(c1)c(CC(=O)O)c1n2CC(N(C)c2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C23H22FN3O3/c1-13-3-6-19-16(9-13)17(11-22(28)29)20-7-5-15(12-27(19)20)26(2)23-25-18-10-14(24)4-8-21(18)30-23/h3-4,6,8-10,15H,5,7,11-12H2,1-2H3,(H,28,29)
InChIKeyUPKCDYPJCYUAOV-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.31
Rot. Bonds4

About 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66571547) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66571547
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCc1ccc2c(c1)c(CC(=O)O)c1n2CC(N(C)c2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C23H22FN3O3/c1-13-3-6-19-16(9-13)17(11-22(28)29)20-7-5-15(12-27(19)20)26(2)23-25-18-10-14(24)4-8-21(18)30-23/h3-4,6,8-10,15H,5,7,11-12H2,1-2H3,(H,28,29)
InChIKeyUPKCDYPJCYUAOV-UHFFFAOYSA-N
XLogP4.31
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.31
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-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66571547) is 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is Cc1ccc2c(c1)c(CC(=O)O)c1n2CC(N(C)c2nc3cc(F)ccc3o2)CC1.
What is the InChIKey of 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is UPKCDYPJCYUAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-13-3-6-19-16(9-13)17(11-22(28)29)20-7-5-15(12-27(19)20)26(2)23-25-18-10-14(24)4-8-21(18)30-23/h3-4,6,8-10,15H,5,7,11-12H2,1-2H3,(H,28,29).
What are the key properties of 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 407.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66571547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).