1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone

C102H112ClN11O6 — CID 163603476

IUPAC1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CO)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3cc(CC(=O)C(C)(C)C)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C(C)C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C)cc32)cc1
InChIInChI=1S/C29H33N3O2.C26H29N3O.C24H25N3O.C23H25ClN2O2/c1-20-28(26(33)19-31-15-7-6-8-16-31)24-17-21(18-27(34)29(2,3)4)9-14-25(24)32(20)23-12-10-22(30-5)11-13-23;1-18(2)20-8-13-23-24(16-20)29(22-11-9-21(27-4)10-12-22)19(3)26(23)25(30)17-28-14-6-5-7-15-28;1-17-7-12-21-22(15-17)27(20-10-8-19(25-3)9-11-20)18(2)24(21)23(28)16-26-13-5-4-6-14-26;1-16-23(22(28)14-25-11-3-2-4-12-25)20-10-5-17(15-27)13-21(20)26(16)19-8-6-18(24)7-9-19/h9-14,17H,6-8,15-16,18-19H2,1-4H3;8-13,16,18H,5-7,14-15,17H2,1-3H3;7-12,15H,4-6,13-14,16H2,1-2H3;5-10,13,27H,2-4,11-12,14-15H2,1H3
InChIKeyGZTKOXNKWHXUBI-UHFFFAOYSA-N
MW1623.54 g/mol
LogP22.82
Rot. Bonds20

About 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone

1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone (PubChem CID 163603476) has the molecular formula C102H112ClN11O6 and a molecular weight of 1623.54 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone
PubChem CID163603476
Molecular FormulaC102H112ClN11O6
Molecular Weight1623.54 g/mol
Exact Mass1621.85
IUPAC Name1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CO)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3cc(CC(=O)C(C)(C)C)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C(C)C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C)cc32)cc1
InChIInChI=1S/C29H33N3O2.C26H29N3O.C24H25N3O.C23H25ClN2O2/c1-20-28(26(33)19-31-15-7-6-8-16-31)24-17-21(18-27(34)29(2,3)4)9-14-25(24)32(20)23-12-10-22(30-5)11-13-23;1-18(2)20-8-13-23-24(16-20)29(22-11-9-21(27-4)10-12-22)19(3)26(23)25(30)17-28-14-6-5-7-15-28;1-17-7-12-21-22(15-17)27(20-10-8-19(25-3)9-11-20)18(2)24(21)23(28)16-26-13-5-4-6-14-26;1-16-23(22(28)14-25-11-3-2-4-12-25)20-10-5-17(15-27)13-21(20)26(16)19-8-6-18(24)7-9-19/h9-14,17H,6-8,15-16,18-19H2,1-4H3;8-13,16,18H,5-7,14-15,17H2,1-3H3;7-12,15H,4-6,13-14,16H2,1-2H3;5-10,13,27H,2-4,11-12,14-15H2,1H3
InChIKeyGZTKOXNKWHXUBI-UHFFFAOYSA-N
XLogP22.82
TPSA151.34 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001623.54
LogP ≤ 522.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone (CID 163603476) is 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone is Cc1c(C(=O)CN2CCCCC2)c2ccc(CO)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3cc(CC(=O)C(C)(C)C)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C(C)C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C)cc32)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone?
The InChIKey is GZTKOXNKWHXUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2.C26H29N3O.C24H25N3O.C23H25ClN2O2/c1-20-28(26(33)19-31-15-7-6-8-16-31)24-17-21(18-27(34)29(2,3)4)9-14-25(24)32(20)23-12-10-22(30-5)11-13-23;1-18(2)20-8-13-23-24(16-20)29(22-11-9-21(27-4)10-12-22)19(3)26(23)25(30)17-28-14-6-5-7-15-28;1-17-7-12-21-22(15-17)27(20-10-8-19(25-3)9-11-20)18(2)24(21)23(28)16-26-13-5-4-6-14-26;1-16-23(22(28)14-25-11-3-2-4-12-25)20-10-5-17(15-27)13-21(20)26(16)19-8-6-18(24)7-9-19/h9-14,17H,6-8,15-16,18-19H2,1-4H3;8-13,16,18H,5-7,14-15,17H2,1-3H3;7-12,15H,4-6,13-14,16H2,1-2H3;5-10,13,27H,2-4,11-12,14-15H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone?
1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1623.54 g/mol, XLogP of 22.82, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-6-(hydroxymethyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-3,3-dimethylbutan-2-one;1-[1-(4-isocyanophenyl)-2-methyl-6-propan-2-ylindol-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 163603476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).