1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea

C21H27N3O2 — CID 124854418

IUPAC1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea
SMILESCOC[C@H](Cc1ccccc1)N(C)C(=O)Nc1ccc2c(c1)N(C)CC2
InChIInChI=1S/C21H27N3O2/c1-23-12-11-17-9-10-18(14-20(17)23)22-21(25)24(2)19(15-26-3)13-16-7-5-4-6-8-16/h4-10,14,19H,11-13,15H2,1-3H3,(H,22,25)/t19-/m0/s1
InChIKeyXGBHKHJDAKYHFY-IBGZPJMESA-N
MW353.47 g/mol
LogP3.40
Rot. Bonds6

About 1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea

1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea (PubChem CID 124854418) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea.

Molecular Properties

Compound Name1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea
PubChem CID124854418
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea
SMILESCOC[C@H](Cc1ccccc1)N(C)C(=O)Nc1ccc2c(c1)N(C)CC2
InChIInChI=1S/C21H27N3O2/c1-23-12-11-17-9-10-18(14-20(17)23)22-21(25)24(2)19(15-26-3)13-16-7-5-4-6-8-16/h4-10,14,19H,11-13,15H2,1-3H3,(H,22,25)/t19-/m0/s1
InChIKeyXGBHKHJDAKYHFY-IBGZPJMESA-N
XLogP3.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea?
The IUPAC name of 1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea (CID 124854418) is 1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea.
What is the SMILES notation for 1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea?
The canonical SMILES for 1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea is COC[C@H](Cc1ccccc1)N(C)C(=O)Nc1ccc2c(c1)N(C)CC2.
What is the InChIKey of 1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea?
The InChIKey is XGBHKHJDAKYHFY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23-12-11-17-9-10-18(14-20(17)23)22-21(25)24(2)19(15-26-3)13-16-7-5-4-6-8-16/h4-10,14,19H,11-13,15H2,1-3H3,(H,22,25)/t19-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea?
1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea has a molecular weight of 353.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea is sourced from PubChem (CID 124854418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).