2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C25H26FN3O3 — CID 67358399

IUPAC2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CC(C(=O)N1CCN(c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C25H26FN3O3/c26-18-6-8-19(9-7-18)27-11-13-28(14-12-27)25(32)17-5-10-23-21(15-17)20-3-1-2-4-22(20)29(23)16-24(30)31/h1-4,6-9,17H,5,10-16H2,(H,30,31)
InChIKeyIOAUEEHBILFCEK-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.32
Rot. Bonds4

About 2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 67358399) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID67358399
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CC(C(=O)N1CCN(c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C25H26FN3O3/c26-18-6-8-19(9-7-18)27-11-13-28(14-12-27)25(32)17-5-10-23-21(15-17)20-3-1-2-4-22(20)29(23)16-24(30)31/h1-4,6-9,17H,5,10-16H2,(H,30,31)
InChIKeyIOAUEEHBILFCEK-UHFFFAOYSA-N
XLogP3.32
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.32
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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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
CID 113203576
2-[3-(2,3-dihydroindole-1-carbonyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67358726
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
2-[3-[(3Z,5Z,7Z)-2H-azocine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 142758640
2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 11568167
2-[(3R)-3-benzamido-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812101
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-fluorophenyl)piperidin-4-yl]methanone
CID 17152590
2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67358648
2-[(3R)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 53467578
2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 11613307
2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67360009
2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid
CID 58449984

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 67358399) is 2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CC(C(=O)N1CCN(c3ccc(F)cc3)CC1)CC2.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is IOAUEEHBILFCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c26-18-6-8-19(9-7-18)27-11-13-28(14-12-27)25(32)17-5-10-23-21(15-17)20-3-1-2-4-22(20)29(23)16-24(30)31/h1-4,6-9,17H,5,10-16H2,(H,30,31).
What are the key properties of 2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 435.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 67358399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).