4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride

C105H115Cl2I6N10O9V- — CID 162256523

IUPAC4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride
SMILESC.CC(=O)CCc1ccc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CCc1ccc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CCc1ccc2cc(C)[nH]c2c1.CC(=O)CCc1ccc2cc(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CCc1cccc(N)c1.Cl.IC(I)I.ICI.Nc1cccc(CCC(=O)O)c1.[CH2-]I.[V]
InChIInChI=1S/C27H29N3O2.C22H19ClN2O2.C20H18N2O.C13H15NO.C10H13NO.C9H11NO2.CHI3.CH2I2.CH2I.CH4.ClH.V/c1-19(31)6-7-21-10-13-24-25(16-21)30(23-11-8-22(17-28)9-12-23)20(2)27(24)26(32)18-29-14-4-3-5-15-29;1-14(26)3-4-16-7-10-19-20(11-16)25(15(2)22(19)21(27)12-23)18-8-5-17(13-24)6-9-18;1-14-11-18-8-5-16(4-3-15(2)23)12-20(18)22(14)19-9-6-17(13-21)7-10-19;1-9-7-12-6-5-11(4-3-10(2)15)8-13(12)14-9;1-8(12)5-6-9-3-2-4-10(11)7-9;10-8-3-1-2-7(6-8)4-5-9(11)12;2-1(3)4;2-1-3;1-2;;;/h8-13,16H,3-7,14-15,18H2,1-2H3;5-11H,3-4,12H2,1-2H3;5-12H,3-4H2,1-2H3;5-8,14H,3-4H2,1-2H3;2-4,7H,5-6,11H2,1H3;1-3,6H,4-5,10H2,(H,11,12);1H;1H2;1H2;1H4;1H;/q;;;;;;;;-1;;;
InChIKeyNEOIGPIRLXQPLW-UHFFFAOYSA-N
MW2544.41 g/mol
LogP26.82
Rot. Bonds26

About 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride

4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride (PubChem CID 162256523) has the molecular formula C105H115Cl2I6N10O9V- and a molecular weight of 2544.41 g/mol. Its IUPAC name is 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride.

Molecular Properties

Compound Name4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride
PubChem CID162256523
Molecular FormulaC105H115Cl2I6N10O9V-
Molecular Weight2544.41 g/mol
Exact Mass2542.19
IUPAC Name4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride
SMILESC.CC(=O)CCc1ccc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CCc1ccc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CCc1ccc2cc(C)[nH]c2c1.CC(=O)CCc1ccc2cc(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CCc1cccc(N)c1.Cl.IC(I)I.ICI.Nc1cccc(CCC(=O)O)c1.[CH2-]I.[V]
InChIInChI=1S/C27H29N3O2.C22H19ClN2O2.C20H18N2O.C13H15NO.C10H13NO.C9H11NO2.CHI3.CH2I2.CH2I.CH4.ClH.V/c1-19(31)6-7-21-10-13-24-25(16-21)30(23-11-8-22(17-28)9-12-23)20(2)27(24)26(32)18-29-14-4-3-5-15-29;1-14(26)3-4-16-7-10-19-20(11-16)25(15(2)22(19)21(27)12-23)18-8-5-17(13-24)6-9-18;1-14-11-18-8-5-16(4-3-15(2)23)12-20(18)22(14)19-9-6-17(13-21)7-10-19;1-9-7-12-6-5-11(4-3-10(2)15)8-13(12)14-9;1-8(12)5-6-9-3-2-4-10(11)7-9;10-8-3-1-2-7(6-8)4-5-9(11)12;2-1(3)4;2-1-3;1-2;;;/h8-13,16H,3-7,14-15,18H2,1-2H3;5-11H,3-4,12H2,1-2H3;5-12H,3-4H2,1-2H3;5-8,14H,3-4H2,1-2H3;2-4,7H,5-6,11H2,1H3;1-3,6H,4-5,10H2,(H,11,12);1H;1H2;1H2;1H4;1H;/q;;;;;;;;-1;;;
InChIKeyNEOIGPIRLXQPLW-UHFFFAOYSA-N
XLogP26.82
TPSA314.02 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002544.41
LogP ≤ 526.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride?
The IUPAC name of 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride (CID 162256523) is 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride.
What is the SMILES notation for 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride?
The canonical SMILES for 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride is C.CC(=O)CCc1ccc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CCc1ccc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CCc1ccc2cc(C)[nH]c2c1.CC(=O)CCc1ccc2cc(C)n(-c3ccc(C#N)cc3)c2c1.CC(=O)CCc1cccc(N)c1.Cl.IC(I)I.ICI.Nc1cccc(CCC(=O)O)c1.[CH2-]I.[V].
What is the InChIKey of 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride?
The InChIKey is NEOIGPIRLXQPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2.C22H19ClN2O2.C20H18N2O.C13H15NO.C10H13NO.C9H11NO2.CHI3.CH2I2.CH2I.CH4.ClH.V/c1-19(31)6-7-21-10-13-24-25(16-21)30(23-11-8-22(17-28)9-12-23)20(2)27(24)26(32)18-29-14-4-3-5-15-29;1-14(26)3-4-16-7-10-19-20(11-16)25(15(2)22(19)21(27)12-23)18-8-5-17(13-24)6-9-18;1-14-11-18-8-5-16(4-3-15(2)23)12-20(18)22(14)19-9-6-17(13-21)7-10-19;1-9-7-12-6-5-11(4-3-10(2)15)8-13(12)14-9;1-8(12)5-6-9-3-2-4-10(11)7-9;10-8-3-1-2-7(6-8)4-5-9(11)12;2-1(3)4;2-1-3;1-2;;;/h8-13,16H,3-7,14-15,18H2,1-2H3;5-11H,3-4,12H2,1-2H3;5-12H,3-4H2,1-2H3;5-8,14H,3-4H2,1-2H3;2-4,7H,5-6,11H2,1H3;1-3,6H,4-5,10H2,(H,11,12);1H;1H2;1H2;1H4;1H;/q;;;;;;;;-1;;;.
What are the key properties of 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride?
4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride has a molecular weight of 2544.41 g/mol, XLogP of 26.82, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)butan-2-one;3-(3-aminophenyl)propanoic acid;4-[3-(2-chloroacetyl)-2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;diiodomethane;iodoform;iodomethane;methane;4-(2-methyl-1H-indol-6-yl)butan-2-one;4-[2-methyl-6-(3-oxobutyl)indol-1-yl]benzonitrile;4-[2-methyl-6-(3-oxobutyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile;vanadium;hydrochloride is sourced from PubChem (CID 162256523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).