2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C20H18FN3O3 — CID 68504891

IUPAC2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Nc1cccc(F)c1)CC2
InChIInChI=1S/C20H18FN3O3/c21-13-4-3-5-14(10-13)22-20(27)23-9-8-18-16(11-23)15-6-1-2-7-17(15)24(18)12-19(25)26/h1-7,10H,8-9,11-12H2,(H,22,27)(H,25,26)
InChIKeyZAGASUHMBRWFEW-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.46
Rot. Bonds3

About 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 68504891) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID68504891
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Nc1cccc(F)c1)CC2
InChIInChI=1S/C20H18FN3O3/c21-13-4-3-5-14(10-13)22-20(27)23-9-8-18-16(11-23)15-6-1-2-7-17(15)24(18)12-19(25)26/h1-7,10H,8-9,11-12H2,(H,22,27)(H,25,26)
InChIKeyZAGASUHMBRWFEW-UHFFFAOYSA-N
XLogP3.46
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.46
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-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 68504891) is 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Nc1cccc(F)c1)CC2.
What is the InChIKey of 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is ZAGASUHMBRWFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c21-13-4-3-5-14(10-13)22-20(27)23-9-8-18-16(11-23)15-6-1-2-7-17(15)24(18)12-19(25)26/h1-7,10H,8-9,11-12H2,(H,22,27)(H,25,26).
What are the key properties of 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 367.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 68504891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).