1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

C23H33N5O2S — CID 142405166

IUPAC1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCOCC(Cc1c[nH]c2ccccc12)NC.CN1CCN(c2ncc(C=O)s2)CC1
InChIInChI=1S/C14H20N2O.C9H13N3OS/c1-3-17-10-12(15-2)8-11-9-16-14-7-5-4-6-13(11)14;1-11-2-4-12(5-3-11)9-10-6-8(7-13)14-9/h4-7,9,12,15-16H,3,8,10H2,1-2H3;6-7H,2-5H2,1H3
InChIKeyLBJDSWUFRSCPPB-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.04
Rot. Bonds8

About 1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 142405166) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID142405166
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCOCC(Cc1c[nH]c2ccccc12)NC.CN1CCN(c2ncc(C=O)s2)CC1
InChIInChI=1S/C14H20N2O.C9H13N3OS/c1-3-17-10-12(15-2)8-11-9-16-14-7-5-4-6-13(11)14;1-11-2-4-12(5-3-11)9-10-6-8(7-13)14-9/h4-7,9,12,15-16H,3,8,10H2,1-2H3;6-7H,2-5H2,1H3
InChIKeyLBJDSWUFRSCPPB-UHFFFAOYSA-N
XLogP3.04
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 118286148
4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one
CID 162053131
1-cyclohexyl-2-(1H-indol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 163774256
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
N-[1-amino-1-butylimino-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 72948452
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 135279677
(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine
CID 96657140
7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157156162
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (CID 142405166) is 1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is CCOCC(Cc1c[nH]c2ccccc12)NC.CN1CCN(c2ncc(C=O)s2)CC1.
What is the InChIKey of 1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is LBJDSWUFRSCPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.C9H13N3OS/c1-3-17-10-12(15-2)8-11-9-16-14-7-5-4-6-13(11)14;1-11-2-4-12(5-3-11)9-10-6-8(7-13)14-9/h4-7,9,12,15-16H,3,8,10H2,1-2H3;6-7H,2-5H2,1H3.
What are the key properties of 1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 443.62 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 142405166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).