ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one

C68H72N8O2S3 — CID 123881925

IUPACethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one
SMILESCN1CC=C(c2c[nH]c3ccc(CC(=S)CC(=O)c4ccccc4)cc23)CC1.[H]/N=C(/Cc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1)SCC.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C(=O)c4ccccc4)CC3)c2c1)c1cccs1
InChIInChI=1S/C26H25N3OS.C24H24N2OS.C18H23N3S/c27-23(25-7-4-14-31-25)16-18-8-9-24-21(15-18)22(17-28-24)19-10-12-29(13-11-19)26(30)20-5-2-1-3-6-20;1-26-11-9-18(10-12-26)22-16-25-23-8-7-17(14-21(22)23)13-20(28)15-24(27)19-5-3-2-4-6-19;1-3-22-18(19)11-13-4-5-17-15(10-13)16(12-20-17)14-6-8-21(2)9-7-14/h1-9,14-15,17,19,27-28H,10-13,16H2;2-9,14,16,25H,10-13,15H2,1H3;4-6,10,12,19-20H,3,7-9,11H2,1-2H3/b27-23-;;19-18-
InChIKeyCMYUAXGSZGIOMS-AUFJGBJXSA-N
MW1129.58 g/mol
LogP15.09
Rot. Bonds15

About ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one

ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one (PubChem CID 123881925) has the molecular formula C68H72N8O2S3 and a molecular weight of 1129.58 g/mol. Its IUPAC name is ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one.

Molecular Properties

Compound Nameethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one
PubChem CID123881925
Molecular FormulaC68H72N8O2S3
Molecular Weight1129.58 g/mol
Exact Mass1128.49
IUPAC Nameethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one
SMILESCN1CC=C(c2c[nH]c3ccc(CC(=S)CC(=O)c4ccccc4)cc23)CC1.[H]/N=C(/Cc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1)SCC.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C(=O)c4ccccc4)CC3)c2c1)c1cccs1
InChIInChI=1S/C26H25N3OS.C24H24N2OS.C18H23N3S/c27-23(25-7-4-14-31-25)16-18-8-9-24-21(15-18)22(17-28-24)19-10-12-29(13-11-19)26(30)20-5-2-1-3-6-20;1-26-11-9-18(10-12-26)22-16-25-23-8-7-17(14-21(22)23)13-20(28)15-24(27)19-5-3-2-4-6-19;1-3-22-18(19)11-13-4-5-17-15(10-13)16(12-20-17)14-6-8-21(2)9-7-14/h1-9,14-15,17,19,27-28H,10-13,16H2;2-9,14,16,25H,10-13,15H2,1H3;4-6,10,12,19-20H,3,7-9,11H2,1-2H3/b27-23-;;19-18-
InChIKeyCMYUAXGSZGIOMS-AUFJGBJXSA-N
XLogP15.09
TPSA138.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.58
LogP ≤ 515.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one with MolForge

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Related Compounds

1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide
CID 10232566
Ac-Phe-[Orn-Pro-cha-Trp-Thi]
CID 25109748
2-[(4-Acetyl-phenyl)-(2-1H-indol-3-yl-acetyl)-amino]-N-cyclohexyl-2-thiophen-2-yl-acetamide
CID 3190913
1-(5-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-thienyl)ethanone
CID 16188627
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 44533888
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxamide
CID 44534593
N-(1-adamantyl)-1-pentyl-5-thiophen-2-ylindole-3-carboxamide
CID 60155275
3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 166631374
3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 166633896
3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 166633950
3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
CID 166635924
N-[2-(5-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
CID 1830663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one?
The IUPAC name of ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one (CID 123881925) is ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one.
What is the SMILES notation for ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one?
The canonical SMILES for ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one is CN1CC=C(c2c[nH]c3ccc(CC(=S)CC(=O)c4ccccc4)cc23)CC1.[H]/N=C(/Cc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1)SCC.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C(=O)c4ccccc4)CC3)c2c1)c1cccs1.
What is the InChIKey of ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one?
The InChIKey is CMYUAXGSZGIOMS-AUFJGBJXSA-N. The full InChI is InChI=1S/C26H25N3OS.C24H24N2OS.C18H23N3S/c27-23(25-7-4-14-31-25)16-18-8-9-24-21(15-18)22(17-28-24)19-10-12-29(13-11-19)26(30)20-5-2-1-3-6-20;1-26-11-9-18(10-12-26)22-16-25-23-8-7-17(14-21(22)23)13-20(28)15-24(27)19-5-3-2-4-6-19;1-3-22-18(19)11-13-4-5-17-15(10-13)16(12-20-17)14-6-8-21(2)9-7-14/h1-9,14-15,17,19,27-28H,10-13,16H2;2-9,14,16,25H,10-13,15H2,1H3;4-6,10,12,19-20H,3,7-9,11H2,1-2H3/b27-23-;;19-18-.
What are the key properties of ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one?
ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one has a molecular weight of 1129.58 g/mol, XLogP of 15.09, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one is sourced from PubChem (CID 123881925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).