1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea

C15H18ClF2N3O — CID 171519675

IUPAC1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea
SMILESCC(C)c1cc2[nH]c(CNC(=O)NCC(F)F)cc2cc1Cl
InChIInChI=1S/C15H18ClF2N3O/c1-8(2)11-5-13-9(4-12(11)16)3-10(21-13)6-19-15(22)20-7-14(17)18/h3-5,8,14,21H,6-7H2,1-2H3,(H2,19,20,22)
InChIKeySBHSVWMNNMFTOK-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.01
Rot. Bonds5

About 1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea

1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea (PubChem CID 171519675) has the molecular formula C15H18ClF2N3O and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea.

Molecular Properties

Compound Name1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea
PubChem CID171519675
Molecular FormulaC15H18ClF2N3O
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea
SMILESCC(C)c1cc2[nH]c(CNC(=O)NCC(F)F)cc2cc1Cl
InChIInChI=1S/C15H18ClF2N3O/c1-8(2)11-5-13-9(4-12(11)16)3-10(21-13)6-19-15(22)20-7-14(17)18/h3-5,8,14,21H,6-7H2,1-2H3,(H2,19,20,22)
InChIKeySBHSVWMNNMFTOK-UHFFFAOYSA-N
XLogP4.01
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea?
The IUPAC name of 1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea (CID 171519675) is 1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea.
What is the SMILES notation for 1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea?
The canonical SMILES for 1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea is CC(C)c1cc2[nH]c(CNC(=O)NCC(F)F)cc2cc1Cl.
What is the InChIKey of 1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea?
The InChIKey is SBHSVWMNNMFTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3O/c1-8(2)11-5-13-9(4-12(11)16)3-10(21-13)6-19-15(22)20-7-14(17)18/h3-5,8,14,21H,6-7H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea?
1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea has a molecular weight of 329.78 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-3-(2,2-difluoroethyl)urea is sourced from PubChem (CID 171519675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).