2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C25H23F2N3O2 — CID 91550688

IUPAC2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3c(F)cccc13)CC(c1[nH]ncc1CC1=CC=C(F)C=CC1)CC2
InChIInChI=1S/C25H23F2N3O2/c26-18-4-1-3-15(7-9-18)11-17-13-28-29-24(17)16-8-10-22-20(12-23(31)32)19-5-2-6-21(27)25(19)30(22)14-16/h1-2,4-7,9,13,16H,3,8,10-12,14H2,(H,28,29)(H,31,32)
InChIKeyVUBADDWHHQZANK-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.14
Rot. Bonds5

About 2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 91550688) has the molecular formula C25H23F2N3O2 and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID91550688
Molecular FormulaC25H23F2N3O2
Molecular Weight435.47 g/mol
Exact Mass435.18
IUPAC Name2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3c(F)cccc13)CC(c1[nH]ncc1CC1=CC=C(F)C=CC1)CC2
InChIInChI=1S/C25H23F2N3O2/c26-18-4-1-3-15(7-9-18)11-17-13-28-29-24(17)16-8-10-22-20(12-23(31)32)19-5-2-6-21(27)25(19)30(22)14-16/h1-2,4-7,9,13,16H,3,8,10-12,14H2,(H,28,29)(H,31,32)
InChIKeyVUBADDWHHQZANK-UHFFFAOYSA-N
XLogP5.14
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 91550688) is 2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is O=C(O)Cc1c2n(c3c(F)cccc13)CC(c1[nH]ncc1CC1=CC=C(F)C=CC1)CC2.
What is the InChIKey of 2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is VUBADDWHHQZANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2/c26-18-4-1-3-15(7-9-18)11-17-13-28-29-24(17)16-8-10-22-20(12-23(31)32)19-5-2-6-21(27)25(19)30(22)14-16/h1-2,4-7,9,13,16H,3,8,10-12,14H2,(H,28,29)(H,31,32).
What are the key properties of 2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 435.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 91550688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).