1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid

C43H57N9O5S2 — CID 159085428

IUPAC1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCN1CCN(c2ncc(C(=O)O)s2)CC1.COCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.COCC(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H28N4O2S.C12H16N2O.C9H13N3O2S/c1-25-7-9-26(10-8-25)22-24-14-21(29-22)20(27)12-16(15-28-2)11-17-13-23-19-6-4-3-5-18(17)19;1-15-8-10(13)6-9-7-14-12-5-3-2-4-11(9)12;1-11-2-4-12(5-3-11)9-10-6-7(15-9)8(13)14/h3-6,13-14,16,23H,7-12,15H2,1-2H3;2-5,7,10,14H,6,8,13H2,1H3;6H,2-5H2,1H3,(H,13,14)
InChIKeyKBJSWUHTQHHQSH-UHFFFAOYSA-N
MW844.12 g/mol
LogP5.73
Rot. Bonds14

About 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid

1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 159085428) has the molecular formula C43H57N9O5S2 and a molecular weight of 844.12 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID159085428
Molecular FormulaC43H57N9O5S2
Molecular Weight844.12 g/mol
Exact Mass843.39
IUPAC Name1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCN1CCN(c2ncc(C(=O)O)s2)CC1.COCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.COCC(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H28N4O2S.C12H16N2O.C9H13N3O2S/c1-25-7-9-26(10-8-25)22-24-14-21(29-22)20(27)12-16(15-28-2)11-17-13-23-19-6-4-3-5-18(17)19;1-15-8-10(13)6-9-7-14-12-5-3-2-4-11(9)12;1-11-2-4-12(5-3-11)9-10-6-7(15-9)8(13)14/h3-6,13-14,16,23H,7-12,15H2,1-2H3;2-5,7,10,14H,6,8,13H2,1H3;6H,2-5H2,1H3,(H,13,14)
InChIKeyKBJSWUHTQHHQSH-UHFFFAOYSA-N
XLogP5.73
TPSA169.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.12
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 126537426
tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one
CID 157186458
4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one
CID 157930195
tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 158620010
3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one
CID 158792630
3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
CID 158792631
3-(1H-indol-3-ylmethyl)-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pentan-1-one
CID 158792632
3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
CID 158792633
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(2-morpholin-4-ylethyl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one
CID 159484248
N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperazin-1-yl-1,3-thiazol-5-yl)butanamide;1-[1-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutan-2-yl]-3-propylurea
CID 159828026
tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-propoxyethoxy)ethoxy]acetate;3-(1H-indol-3-ylmethyl)-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)heptan-1-one
CID 159842842
disodium;2-amino-3-(1H-indol-3-yl)propanoic acid;tert-butyl N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate;1-methylpiperazine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate;hydroxide
CID 160088371

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid (CID 159085428) is 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid is CN1CCN(c2ncc(C(=O)O)s2)CC1.COCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.COCC(N)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KBJSWUHTQHHQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S.C12H16N2O.C9H13N3O2S/c1-25-7-9-26(10-8-25)22-24-14-21(29-22)20(27)12-16(15-28-2)11-17-13-23-19-6-4-3-5-18(17)19;1-15-8-10(13)6-9-7-14-12-5-3-2-4-11(9)12;1-11-2-4-12(5-3-11)9-10-6-7(15-9)8(13)14/h3-6,13-14,16,23H,7-12,15H2,1-2H3;2-5,7,10,14H,6,8,13H2,1H3;6H,2-5H2,1H3,(H,13,14).
What are the key properties of 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 844.12 g/mol, XLogP of 5.73, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-3-methoxypropan-2-amine;3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 159085428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).