1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one — IUPAC name, SMILES, InChIKey & properties

Name: 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one

1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one (PubChem CID 163734241) has the molecular formula C94H101Cl2FN10O5 and a molecular weight of 1540.81 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one.

Molecular Properties

Compound Name	1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one
PubChem CID	163734241
Molecular Formula	C94H101Cl2FN10O5
Molecular Weight	1540.81 g/mol
Exact Mass	1538.73
IUPAC Name	1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one
SMILES	CCc1c(C(=O)CN2CCCCC2)c2ccccc2n1-c1ccc(Cl)cc1.Cc1c(C(=O)CN2CCC(C)CC2)c2ccccc2n1-c1ccc(Cl)nc1.Cc1c(C(=O)CN2CCC(C)CC2)c2ccccc2n1-c1ccc(F)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CC(C)=O)cc32)cc1
InChI	InChI=1S/C26H27N3O2.C23H25ClN2O.C23H25FN2O.C22H24ClN3O/c1-18(30)15-20-7-12-23-24(16-20)29(22-10-8-21(27-3)9-11-22)19(2)26(23)25(31)17-28-13-5-4-6-14-28;1-2-20-23(22(27)16-25-14-6-3-7-15-25)19-8-4-5-9-21(19)26(20)18-12-10-17(24)11-13-18;1-16-11-13-25(14-12-16)15-22(27)23-17(2)26(19-9-7-18(24)8-10-19)21-6-4-3-5-20(21)23;1-15-9-11-25(12-10-15)14-20(27)22-16(2)26(17-7-8-21(23)24-13-17)19-6-4-3-5-18(19)22/h7-12,16H,4-6,13-15,17H2,1-2H3;4-5,8-13H,2-3,6-7,14-16H2,1H3;3-10,16H,11-15H2,1-2H3;3-8,13,15H,9-12,14H2,1-2H3
InChIKey	LCFOBPRTXPBXTG-UHFFFAOYSA-N
XLogP	20.70
TPSA	135.28 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	19
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.81
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one?

The IUPAC name of 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one (CID 163734241) is 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one?

The canonical SMILES for 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one is CCc1c(C(=O)CN2CCCCC2)c2ccccc2n1-c1ccc(Cl)cc1.Cc1c(C(=O)CN2CCC(C)CC2)c2ccccc2n1-c1ccc(Cl)nc1.Cc1c(C(=O)CN2CCC(C)CC2)c2ccccc2n1-c1ccc(F)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CC(C)=O)cc32)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one?

The InChIKey is LCFOBPRTXPBXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2.C23H25ClN2O.C23H25FN2O.C22H24ClN3O/c1-18(30)15-20-7-12-23-24(16-20)29(22-10-8-21(27-3)9-11-22)19(2)26(23)25(31)17-28-13-5-4-6-14-28;1-2-20-23(22(27)16-25-14-6-3-7-15-25)19-8-4-5-9-21(19)26(20)18-12-10-17(24)11-13-18;1-16-11-13-25(14-12-16)15-22(27)23-17(2)26(19-9-7-18(24)8-10-19)21-6-4-3-5-20(21)23;1-15-9-11-25(12-10-15)14-20(27)22-16(2)26(17-7-8-21(23)24-13-17)19-6-4-3-5-18(19)22/h7-12,16H,4-6,13-15,17H2,1-2H3;4-5,8-13H,2-3,6-7,14-16H2,1H3;3-10,16H,11-15H2,1-2H3;3-8,13,15H,9-12,14H2,1-2H3.

What are the key properties of 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one?

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-2-ethylindol-3-yl]-2-piperidin-1-ylethanone;1-[1-(6-chloro-3-pyridinyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-fluorophenyl)-2-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propan-2-one is sourced from PubChem (CID 163734241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).