3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate

C69H71Br3F3N7O6 — CID 159028956

IUPAC3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1.O=C(O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1.O=C(c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1)N1CCOCC1
InChIInChI=1S/C25H27BrFN3O2.C23H24BrFN2O2.C21H20BrFN2O2/c26-19-8-7-17(21(27)14-19)15-29-9-3-4-18(16-29)23-20-5-1-2-6-22(20)28-24(23)25(31)30-10-12-32-13-11-30;1-2-29-23(28)22-21(18-7-3-4-8-20(18)26-22)16-6-5-11-27(14-16)13-15-9-10-17(24)12-19(15)25;22-15-8-7-13(17(23)10-15)11-25-9-3-4-14(12-25)19-16-5-1-2-6-18(16)24-20(19)21(26)27/h1-2,5-8,14,18,28H,3-4,9-13,15-16H2;3-4,7-10,12,16,26H,2,5-6,11,13-14H2,1H3;1-2,5-8,10,14,24H,3-4,9,11-12H2,(H,26,27)
InChIKeyJUQBDSMACOINJP-UHFFFAOYSA-N
MW1391.08 g/mol
LogP15.69
Rot. Bonds13

About 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate

3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate (PubChem CID 159028956) has the molecular formula C69H71Br3F3N7O6 and a molecular weight of 1391.08 g/mol. Its IUPAC name is 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate
PubChem CID159028956
Molecular FormulaC69H71Br3F3N7O6
Molecular Weight1391.08 g/mol
Exact Mass1387.30
IUPAC Name3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1.O=C(O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1.O=C(c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1)N1CCOCC1
InChIInChI=1S/C25H27BrFN3O2.C23H24BrFN2O2.C21H20BrFN2O2/c26-19-8-7-17(21(27)14-19)15-29-9-3-4-18(16-29)23-20-5-1-2-6-22(20)28-24(23)25(31)30-10-12-32-13-11-30;1-2-29-23(28)22-21(18-7-3-4-8-20(18)26-22)16-6-5-11-27(14-16)13-15-9-10-17(24)12-19(15)25;22-15-8-7-13(17(23)10-15)11-25-9-3-4-14(12-25)19-16-5-1-2-6-18(16)24-20(19)21(26)27/h1-2,5-8,14,18,28H,3-4,9-13,15-16H2;3-4,7-10,12,16,26H,2,5-6,11,13-14H2,1H3;1-2,5-8,10,14,24H,3-4,9,11-12H2,(H,26,27)
InChIKeyJUQBDSMACOINJP-UHFFFAOYSA-N
XLogP15.69
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001391.08
LogP ≤ 515.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate?
The IUPAC name of 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate (CID 159028956) is 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate?
The canonical SMILES for 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1.O=C(O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1.O=C(c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1)N1CCOCC1.
What is the InChIKey of 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate?
The InChIKey is JUQBDSMACOINJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN3O2.C23H24BrFN2O2.C21H20BrFN2O2/c26-19-8-7-17(21(27)14-19)15-29-9-3-4-18(16-29)23-20-5-1-2-6-22(20)28-24(23)25(31)30-10-12-32-13-11-30;1-2-29-23(28)22-21(18-7-3-4-8-20(18)26-22)16-6-5-11-27(14-16)13-15-9-10-17(24)12-19(15)25;22-15-8-7-13(17(23)10-15)11-25-9-3-4-14(12-25)19-16-5-1-2-6-18(16)24-20(19)21(26)27/h1-2,5-8,14,18,28H,3-4,9-13,15-16H2;3-4,7-10,12,16,26H,2,5-6,11,13-14H2,1H3;1-2,5-8,10,14,24H,3-4,9,11-12H2,(H,26,27).
What are the key properties of 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate?
3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate has a molecular weight of 1391.08 g/mol, XLogP of 15.69, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylic acid;[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]-morpholin-4-ylmethanone;ethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 159028956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).