3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate

C47H54F2N6O4 — CID 158077339

IUPAC3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C24H28FN3O2.C23H26FN3O2/c1-30-24(29)18-9-10-22-20(16-18)19(17-26-22)6-4-5-11-27-12-14-28(15-13-27)23-8-3-2-7-21(23)25;24-20-6-1-2-7-22(20)27-13-11-26(12-14-27)10-4-3-5-18-16-25-21-9-8-17(23(28)29)15-19(18)21/h2-3,7-10,16-17,26H,4-6,11-15H2,1H3;1-2,6-9,15-16,25H,3-5,10-14H2,(H,28,29)
InChIKeyFMNMIGQUYKHKFS-UHFFFAOYSA-N
MW804.98 g/mol
LogP8.39
Rot. Bonds14

About 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate

3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate (PubChem CID 158077339) has the molecular formula C47H54F2N6O4 and a molecular weight of 804.98 g/mol. Its IUPAC name is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Name3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
PubChem CID158077339
Molecular FormulaC47H54F2N6O4
Molecular Weight804.98 g/mol
Exact Mass804.42
IUPAC Name3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C24H28FN3O2.C23H26FN3O2/c1-30-24(29)18-9-10-22-20(16-18)19(17-26-22)6-4-5-11-27-12-14-28(15-13-27)23-8-3-2-7-21(23)25;24-20-6-1-2-7-22(20)27-13-11-26(12-14-27)10-4-3-5-18-16-25-21-9-8-17(23(28)29)15-19(18)21/h2-3,7-10,16-17,26H,4-6,11-15H2,1H3;1-2,6-9,15-16,25H,3-5,10-14H2,(H,28,29)
InChIKeyFMNMIGQUYKHKFS-UHFFFAOYSA-N
XLogP8.39
TPSA108.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.98
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate with MolForge

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Related Compounds

Carmoxirole
CID 57364
6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyridine-3-carboxylic acid
CID 141522688
methyl 3-[4-[4-(9-amino-5,6,7,8-tetrahydroacridin-1-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 145960719
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
1,2-Bis(9H-beta-carboline-3-carboxylic acid tert-butyl ester)ethyne
CID 11512410
Methyl 3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-1H-indole-5-carboxylate
CID 14973214
5-ethoxycarbonyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-4-yl)-1H-indole
CID 14973215
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid methyl ester
CID 19936446
methyl 2-hydroxy-3-[N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137661156
US8785489, 4-{[({4-[2-(ethoxycarbonyl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 45376871
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid
CID 164885941

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate (CID 158077339) is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate.
What is the SMILES notation for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The canonical SMILES for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1.O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4F)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The InChIKey is FMNMIGQUYKHKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2.C23H26FN3O2/c1-30-24(29)18-9-10-22-20(16-18)19(17-26-22)6-4-5-11-27-12-14-28(15-13-27)23-8-3-2-7-21(23)25;24-20-6-1-2-7-22(20)27-13-11-26(12-14-27)10-4-3-5-18-16-25-21-9-8-17(23(28)29)15-19(18)21/h2-3,7-10,16-17,26H,4-6,11-15H2,1H3;1-2,6-9,15-16,25H,3-5,10-14H2,(H,28,29).
What are the key properties of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate has a molecular weight of 804.98 g/mol, XLogP of 8.39, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 158077339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).