1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea

C23H29N3O3S — CID 42913246

IUPAC1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NCC(c1cccc(OC)c1OC)c1c[nH]c2ccccc12
InChIInChI=1S/C23H29N3O3S/c1-15(14-27-2)26-23(30)25-13-19(17-9-7-11-21(28-3)22(17)29-4)18-12-24-20-10-6-5-8-16(18)20/h5-12,15,19,24H,13-14H2,1-4H3,(H2,25,26,30)
InChIKeyUSQITYHTFRBVAH-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.82
Rot. Bonds9

About 1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea

1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 42913246) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
PubChem CID42913246
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NCC(c1cccc(OC)c1OC)c1c[nH]c2ccccc12
InChIInChI=1S/C23H29N3O3S/c1-15(14-27-2)26-23(30)25-13-19(17-9-7-11-21(28-3)22(17)29-4)18-12-24-20-10-6-5-8-16(18)20/h5-12,15,19,24H,13-14H2,1-4H3,(H2,25,26,30)
InChIKeyUSQITYHTFRBVAH-UHFFFAOYSA-N
XLogP3.82
TPSA67.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea
CID 46800445
2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium
CID 8770205
2-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983696
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]pentanamide
CID 43003960
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]cyclopentanecarboxamide
CID 51158225
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119681775
methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
CID 8645460
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-1H-indazole-3-carboxamide
CID 60589031
4-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119267144
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenoxy)propanamide
CID 55344874
(2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine
CID 8645493
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 41090894

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea (CID 42913246) is 1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)NCC(c1cccc(OC)c1OC)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is USQITYHTFRBVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-15(14-27-2)26-23(30)25-13-19(17-9-7-11-21(28-3)22(17)29-4)18-12-24-20-10-6-5-8-16(18)20/h5-12,15,19,24H,13-14H2,1-4H3,(H2,25,26,30).
What are the key properties of 1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 427.57 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 42913246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).