methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate

C27H30FN3O2 — CID 21469388

IUPACmethyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCC(c4c[nH]c5ccc(F)cc45)CC3)c2c1
InChIInChI=1S/C27H30FN3O2/c1-33-27(32)19-5-7-25-22(14-19)20(16-29-25)4-2-3-11-31-12-9-18(10-13-31)24-17-30-26-8-6-21(28)15-23(24)26/h5-8,14-18,29-30H,2-4,9-13H2,1H3
InChIKeyGQNFDEPLCXSLIK-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.78
Rot. Bonds7

About methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate

methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate (PubChem CID 21469388) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate
PubChem CID21469388
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Namemethyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCC(c4c[nH]c5ccc(F)cc45)CC3)c2c1
InChIInChI=1S/C27H30FN3O2/c1-33-27(32)19-5-7-25-22(14-19)20(16-29-25)4-2-3-11-31-12-9-18(10-13-31)24-17-30-26-8-6-21(28)15-23(24)26/h5-8,14-18,29-30H,2-4,9-13H2,1H3
InChIKeyGQNFDEPLCXSLIK-UHFFFAOYSA-N
XLogP5.78
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate with MolForge

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
methyl 1H-indole-5-carboxylate
CID 2737635
Propyl beta-carboline-3-carboxylate
CID 123662
Carmoxirole
CID 57364
Methyl Carbazole-3-Carboxylate
CID 504069
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-carboxylate
CID 23647617
Methyl 4-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
CID 44143523
Methyl 5-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]pyridine-2-carboxylate
CID 44143525

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate (CID 21469388) is methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(CCCCN3CCC(c4c[nH]c5ccc(F)cc45)CC3)c2c1.
What is the InChIKey of methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate?
The InChIKey is GQNFDEPLCXSLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-33-27(32)19-5-7-25-22(14-19)20(16-29-25)4-2-3-11-31-12-9-18(10-13-31)24-17-30-26-8-6-21(28)15-23(24)26/h5-8,14-18,29-30H,2-4,9-13H2,1H3.
What are the key properties of methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate?
methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 21469388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).