1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea

C19H21N3O3 — CID 95312253

IUPAC1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea
SMILESCOc1ccc([C@H](C)NC(=O)Nc2ccc3[nH]ccc3c2)cc1OC
InChIInChI=1S/C19H21N3O3/c1-12(13-4-7-17(24-2)18(11-13)25-3)21-19(23)22-15-5-6-16-14(10-15)8-9-20-16/h4-12,20H,1-3H3,(H2,21,22,23)/t12-/m0/s1
InChIKeyZBCSCVHMMGWOOH-LBPRGKRZSA-N
MW339.40 g/mol
LogP4.07
Rot. Bonds5

About 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea

1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea (PubChem CID 95312253) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea
PubChem CID95312253
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea
SMILESCOc1ccc([C@H](C)NC(=O)Nc2ccc3[nH]ccc3c2)cc1OC
InChIInChI=1S/C19H21N3O3/c1-12(13-4-7-17(24-2)18(11-13)25-3)21-19(23)22-15-5-6-16-14(10-15)8-9-20-16/h4-12,20H,1-3H3,(H2,21,22,23)/t12-/m0/s1
InChIKeyZBCSCVHMMGWOOH-LBPRGKRZSA-N
XLogP4.07
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
1-(1H-indol-5-yl)-3-[(1S)-1-phenylpropyl]urea
CID 155432644
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-naphthalen-2-yloxamide
CID 108510137
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea
CID 47065590
ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate
CID 124625330
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)oxamide
CID 108510021
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
methyl 3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoylamino]-4-methoxybenzoate
CID 97452026
3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid
CID 120512445
1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 94129017
1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1-methylindol-5-yl)urea
CID 127255329
1-(3H-benzimidazol-5-yl)-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108885829

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea?
The IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea (CID 95312253) is 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea?
The canonical SMILES for 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea is COc1ccc([C@H](C)NC(=O)Nc2ccc3[nH]ccc3c2)cc1OC.
What is the InChIKey of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea?
The InChIKey is ZBCSCVHMMGWOOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12(13-4-7-17(24-2)18(11-13)25-3)21-19(23)22-15-5-6-16-14(10-15)8-9-20-16/h4-12,20H,1-3H3,(H2,21,22,23)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea?
1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea has a molecular weight of 339.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea is sourced from PubChem (CID 95312253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).