1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate

C140H129BrF3N9O14 — CID 157380253

IUPAC1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate
SMILESCOC(=O)CCc1c2c(n(Cc3ccccc3)c1C=O)CCCC2.COc1ccc(C(=O)n2ccc3cc(C=O)ccc32)cc1.Cc1cc(C)n(CC(C)C)c1C=O.Cc1cc(C)n(Cc2ccc(F)cc2)c1C=O.Cc1cc(C)n(Cc2ccccc2)c1C=O.O=Cc1ccc2c(ccn2C(=O)c2ccc(F)cc2)c1.O=Cc1ccc2c(ccn2Cc2ccc(F)cc2)c1.O=Cc1ccc2c(ccn2Cc2cccc(Br)c2)c1.O=Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C20H23NO3.C17H13NO3.C16H12BrNO.C16H10FNO2.C16H12FNO.C16H13NO.C14H14FNO.C14H15NO.C11H17NO/c1-24-20(23)12-11-17-16-9-5-6-10-18(16)21(19(17)14-22)13-15-7-3-2-4-8-15;1-21-15-5-3-13(4-6-15)17(20)18-9-8-14-10-12(11-19)2-7-16(14)18;17-15-3-1-2-12(9-15)10-18-7-6-14-8-13(11-19)4-5-16(14)18;17-14-4-2-12(3-5-14)16(20)18-8-7-13-9-11(10-19)1-6-15(13)18;17-15-4-1-12(2-5-15)10-18-8-7-14-9-13(11-19)3-6-16(14)18;18-12-14-6-7-16-15(10-14)8-9-17(16)11-13-4-2-1-3-5-13;1-10-7-11(2)16(14(10)9-17)8-12-3-5-13(15)6-4-12;1-11-8-12(2)15(14(11)10-16)9-13-6-4-3-5-7-13;1-8(2)6-12-10(4)5-9(3)11(12)7-13/h2-4,7-8,14H,5-6,9-13H2,1H3;2-11H,1H3;1-9,11H,10H2;1-10H;1-9,11H,10H2;1-10,12H,11H2;3-7,9H,8H2,1-2H3;3-8,10H,9H2,1-2H3;5,7-8H,6H2,1-4H3
InChIKeyBKUIQRZSOJGAJS-UHFFFAOYSA-N
MW2298.52 g/mol
LogP29.82
Rot. Bonds29

About 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate

1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate (PubChem CID 157380253) has the molecular formula C140H129BrF3N9O14 and a molecular weight of 2298.52 g/mol. Its IUPAC name is 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate.

Molecular Properties

Compound Name1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate
PubChem CID157380253
Molecular FormulaC140H129BrF3N9O14
Molecular Weight2298.52 g/mol
Exact Mass2295.88
IUPAC Name1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate
SMILESCOC(=O)CCc1c2c(n(Cc3ccccc3)c1C=O)CCCC2.COc1ccc(C(=O)n2ccc3cc(C=O)ccc32)cc1.Cc1cc(C)n(CC(C)C)c1C=O.Cc1cc(C)n(Cc2ccc(F)cc2)c1C=O.Cc1cc(C)n(Cc2ccccc2)c1C=O.O=Cc1ccc2c(ccn2C(=O)c2ccc(F)cc2)c1.O=Cc1ccc2c(ccn2Cc2ccc(F)cc2)c1.O=Cc1ccc2c(ccn2Cc2cccc(Br)c2)c1.O=Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C20H23NO3.C17H13NO3.C16H12BrNO.C16H10FNO2.C16H12FNO.C16H13NO.C14H14FNO.C14H15NO.C11H17NO/c1-24-20(23)12-11-17-16-9-5-6-10-18(16)21(19(17)14-22)13-15-7-3-2-4-8-15;1-21-15-5-3-13(4-6-15)17(20)18-9-8-14-10-12(11-19)2-7-16(14)18;17-15-3-1-2-12(9-15)10-18-7-6-14-8-13(11-19)4-5-16(14)18;17-14-4-2-12(3-5-14)16(20)18-8-7-13-9-11(10-19)1-6-15(13)18;17-15-4-1-12(2-5-15)10-18-8-7-14-9-13(11-19)3-6-16(14)18;18-12-14-6-7-16-15(10-14)8-9-17(16)11-13-4-2-1-3-5-13;1-10-7-11(2)16(14(10)9-17)8-12-3-5-13(15)6-4-12;1-11-8-12(2)15(14(11)10-16)9-13-6-4-3-5-7-13;1-8(2)6-12-10(4)5-9(3)11(12)7-13/h2-4,7-8,14H,5-6,9-13H2,1H3;2-11H,1H3;1-9,11H,10H2;1-10H;1-9,11H,10H2;1-10,12H,11H2;3-7,9H,8H2,1-2H3;3-8,10H,9H2,1-2H3;5,7-8H,6H2,1-4H3
InChIKeyBKUIQRZSOJGAJS-UHFFFAOYSA-N
XLogP29.82
TPSA267.67 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002298.52
LogP ≤ 529.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate?
The IUPAC name of 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate (CID 157380253) is 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate.
What is the SMILES notation for 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate?
The canonical SMILES for 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate is COC(=O)CCc1c2c(n(Cc3ccccc3)c1C=O)CCCC2.COc1ccc(C(=O)n2ccc3cc(C=O)ccc32)cc1.Cc1cc(C)n(CC(C)C)c1C=O.Cc1cc(C)n(Cc2ccc(F)cc2)c1C=O.Cc1cc(C)n(Cc2ccccc2)c1C=O.O=Cc1ccc2c(ccn2C(=O)c2ccc(F)cc2)c1.O=Cc1ccc2c(ccn2Cc2ccc(F)cc2)c1.O=Cc1ccc2c(ccn2Cc2cccc(Br)c2)c1.O=Cc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate?
The InChIKey is BKUIQRZSOJGAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3.C17H13NO3.C16H12BrNO.C16H10FNO2.C16H12FNO.C16H13NO.C14H14FNO.C14H15NO.C11H17NO/c1-24-20(23)12-11-17-16-9-5-6-10-18(16)21(19(17)14-22)13-15-7-3-2-4-8-15;1-21-15-5-3-13(4-6-15)17(20)18-9-8-14-10-12(11-19)2-7-16(14)18;17-15-3-1-2-12(9-15)10-18-7-6-14-8-13(11-19)4-5-16(14)18;17-14-4-2-12(3-5-14)16(20)18-8-7-13-9-11(10-19)1-6-15(13)18;17-15-4-1-12(2-5-15)10-18-8-7-14-9-13(11-19)3-6-16(14)18;18-12-14-6-7-16-15(10-14)8-9-17(16)11-13-4-2-1-3-5-13;1-10-7-11(2)16(14(10)9-17)8-12-3-5-13(15)6-4-12;1-11-8-12(2)15(14(11)10-16)9-13-6-4-3-5-7-13;1-8(2)6-12-10(4)5-9(3)11(12)7-13/h2-4,7-8,14H,5-6,9-13H2,1H3;2-11H,1H3;1-9,11H,10H2;1-10H;1-9,11H,10H2;1-10,12H,11H2;3-7,9H,8H2,1-2H3;3-8,10H,9H2,1-2H3;5,7-8H,6H2,1-4H3.
What are the key properties of 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate?
1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate has a molecular weight of 2298.52 g/mol, XLogP of 29.82, 29 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde;1-benzylindole-5-carbaldehyde;1-[(3-bromophenyl)methyl]indole-5-carbaldehyde;3,5-dimethyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde;1-(4-fluorobenzoyl)indole-5-carbaldehyde;1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbaldehyde;1-[(4-fluorophenyl)methyl]indole-5-carbaldehyde;1-(4-methoxybenzoyl)indole-5-carbaldehyde;methyl 3-(1-benzyl-2-formyl-4,5,6,7-tetrahydroindol-3-yl)propanoate is sourced from PubChem (CID 157380253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).