1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate

C104H110N12O7 — CID 158847710

IUPAC1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3cc(CC)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C=C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCC(C)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCOC(C)=O)cc32)cc1
InChIInChI=1S/C27H29N3O3.C27H29N3O2.C25H27N3O.C25H25N3O/c1-19-27(26(32)18-29-14-5-4-6-15-29)24-12-7-21(13-16-33-20(2)31)17-25(24)30(19)23-10-8-22(28-3)9-11-23;1-19(31)7-8-21-9-14-24-25(17-21)30(23-12-10-22(28-3)11-13-23)20(2)27(24)26(32)18-29-15-5-4-6-16-29;1-4-19-8-13-23-22(16-19)25(24(29)17-27-14-6-5-7-15-27)18(2)28(23)21-11-9-20(26-3)10-12-21;1-4-19-8-13-22-23(16-19)28(21-11-9-20(26-3)10-12-21)18(2)25(22)24(29)17-27-14-6-5-7-15-27/h7-12,17H,4-6,13-16,18H2,1-2H3;9-14,17H,4-8,15-16,18H2,1-2H3;8-13,16H,4-7,14-15,17H2,1-2H3;4,8-13,16H,1,5-7,14-15,17H2,2H3
InChIKeyIZAUKTUVCWVTCT-UHFFFAOYSA-N
MW1640.10 g/mol
LogP22.47
Rot. Bonds24

About 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate

1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate (PubChem CID 158847710) has the molecular formula C104H110N12O7 and a molecular weight of 1640.10 g/mol. Its IUPAC name is 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate.

Molecular Properties

Compound Name1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate
PubChem CID158847710
Molecular FormulaC104H110N12O7
Molecular Weight1640.10 g/mol
Exact Mass1638.86
IUPAC Name1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3cc(CC)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C=C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCC(C)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCOC(C)=O)cc32)cc1
InChIInChI=1S/C27H29N3O3.C27H29N3O2.C25H27N3O.C25H25N3O/c1-19-27(26(32)18-29-14-5-4-6-15-29)24-12-7-21(13-16-33-20(2)31)17-25(24)30(19)23-10-8-22(28-3)9-11-23;1-19(31)7-8-21-9-14-24-25(17-21)30(23-12-10-22(28-3)11-13-23)20(2)27(24)26(32)18-29-15-5-4-6-16-29;1-4-19-8-13-23-22(16-19)25(24(29)17-27-14-6-5-7-15-27)18(2)28(23)21-11-9-20(26-3)10-12-21;1-4-19-8-13-22-23(16-19)28(21-11-9-20(26-3)10-12-21)18(2)25(22)24(29)17-27-14-6-5-7-15-27/h7-12,17H,4-6,13-16,18H2,1-2H3;9-14,17H,4-8,15-16,18H2,1-2H3;8-13,16H,4-7,14-15,17H2,1-2H3;4,8-13,16H,1,5-7,14-15,17H2,2H3
InChIKeyIZAUKTUVCWVTCT-UHFFFAOYSA-N
XLogP22.47
TPSA161.77 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.10
LogP ≤ 522.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate?
The IUPAC name of 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate (CID 158847710) is 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate.
What is the SMILES notation for 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate?
The canonical SMILES for 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3cc(CC)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C=C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCC(C)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCOC(C)=O)cc32)cc1.
What is the InChIKey of 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate?
The InChIKey is IZAUKTUVCWVTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3.C27H29N3O2.C25H27N3O.C25H25N3O/c1-19-27(26(32)18-29-14-5-4-6-15-29)24-12-7-21(13-16-33-20(2)31)17-25(24)30(19)23-10-8-22(28-3)9-11-23;1-19(31)7-8-21-9-14-24-25(17-21)30(23-12-10-22(28-3)11-13-23)20(2)27(24)26(32)18-29-15-5-4-6-16-29;1-4-19-8-13-23-22(16-19)25(24(29)17-27-14-6-5-7-15-27)18(2)28(23)21-11-9-20(26-3)10-12-21;1-4-19-8-13-22-23(16-19)28(21-11-9-20(26-3)10-12-21)18(2)25(22)24(29)17-27-14-6-5-7-15-27/h7-12,17H,4-6,13-16,18H2,1-2H3;9-14,17H,4-8,15-16,18H2,1-2H3;8-13,16H,4-7,14-15,17H2,1-2H3;4,8-13,16H,1,5-7,14-15,17H2,2H3.
What are the key properties of 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate?
1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate has a molecular weight of 1640.10 g/mol, XLogP of 22.47, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[5-ethyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]butan-2-one;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]ethyl acetate is sourced from PubChem (CID 158847710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).