ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one

C45H40N6O7S3 — CID 158851748

IUPACethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
SMILESCCC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.CCC(O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.CCOC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C15H14N2O3S.C15H14N2O2S.C15H12N2O2S/c1-2-20-15(19)12-8-21-14(17-12)13(18)10-7-16-11-6-4-3-5-9(10)11;2*1-2-13(18)12-8-20-15(17-12)14(19)10-7-16-11-6-4-3-5-9(10)11/h3-8,13,16,18H,2H2,1H3;3-8,13,16,18H,2H2,1H3;3-8,16H,2H2,1H3
InChIKeyIZNQZBCCMRSQCZ-UHFFFAOYSA-N
MW873.05 g/mol
LogP9.63
Rot. Bonds12

About ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one

ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one (PubChem CID 158851748) has the molecular formula C45H40N6O7S3 and a molecular weight of 873.05 g/mol. Its IUPAC name is ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one.

Molecular Properties

Compound Nameethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
PubChem CID158851748
Molecular FormulaC45H40N6O7S3
Molecular Weight873.05 g/mol
Exact Mass872.21
IUPAC Nameethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
SMILESCCC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.CCC(O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.CCOC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C15H14N2O3S.C15H14N2O2S.C15H12N2O2S/c1-2-20-15(19)12-8-21-14(17-12)13(18)10-7-16-11-6-4-3-5-9(10)11;2*1-2-13(18)12-8-20-15(17-12)14(19)10-7-16-11-6-4-3-5-9(10)11/h3-8,13,16,18H,2H2,1H3;3-8,13,16,18H,2H2,1H3;3-8,16H,2H2,1H3
InChIKeyIZNQZBCCMRSQCZ-UHFFFAOYSA-N
XLogP9.63
TPSA204.01 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.05
LogP ≤ 59.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one with MolForge

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Related Compounds

Oscillacyclamide A
CID 146683709
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate
CID 155213732
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(dimethylamino)butanoate
CID 155213734
5-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid
CID 155213844
5-[1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-5-oxopentanoic acid
CID 155213846
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-morpholin-4-ylbutanoate
CID 155213869
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-morpholin-4-ylbutanoate
CID 155213872
[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate
CID 155231670
[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate
CID 155231671
Methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
CID 156515860
(5-amino-4-propan-2-yl-1,3-thiazol-2-yl)-(3H-inden-1-yl)methanone;2-(2-hydroxyethoxy)ethyl 3-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1H-indole-6-carboxylate;3H-inden-1-yl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;methyl 2-(7-amino-3H-indene-1-carbonyl)-1,3-thiazole-4-carboxylate;methyl 5-anilino-2-(3H-indene-1-carbonyl)-1,3-thiazole-4-carboxylate;methyl 5-(dimethylamino)-2-(3H-indene-1-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(5-nitro-3H-indene-1-carbonyl)-1,3-thiazole-4-carboxylate;methyl 1-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-3H-indene-4-carboxylate;propan-2-yl 1-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-3H-indene-5-carboxylate;1-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-3H-indene-4-carboxylic acid
CID 160563440
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] butanoate
CID 162715457

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one?
The IUPAC name of ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one (CID 158851748) is ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one.
What is the SMILES notation for ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one?
The canonical SMILES for ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one is CCC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.CCC(O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.CCOC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one?
The InChIKey is IZNQZBCCMRSQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S.C15H14N2O2S.C15H12N2O2S/c1-2-20-15(19)12-8-21-14(17-12)13(18)10-7-16-11-6-4-3-5-9(10)11;2*1-2-13(18)12-8-20-15(17-12)14(19)10-7-16-11-6-4-3-5-9(10)11/h3-8,13,16,18H,2H2,1H3;3-8,13,16,18H,2H2,1H3;3-8,16H,2H2,1H3.
What are the key properties of ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one?
ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one has a molecular weight of 873.05 g/mol, XLogP of 9.63, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one is sourced from PubChem (CID 158851748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).