1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea

C17H14Cl2F2N2O2 — CID 99779132

IUPAC1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1cccc(F)c1F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C17H14Cl2F2N2O2/c1-23(17(25)22-13-4-2-3-12(20)15(13)21)16-10-5-8(18)6-11(19)9(10)7-14(16)24/h2-6,14,16,24H,7H2,1H3,(H,22,25)/t14-,16-/m0/s1
InChIKeyMUKXPVAEDMMNGW-HOCLYGCPSA-N
MW387.21 g/mol
LogP4.39
Rot. Bonds2

About 1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea

1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea (PubChem CID 99779132) has the molecular formula C17H14Cl2F2N2O2 and a molecular weight of 387.21 g/mol. Its IUPAC name is 1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea
PubChem CID99779132
Molecular FormulaC17H14Cl2F2N2O2
Molecular Weight387.21 g/mol
Exact Mass386.04
IUPAC Name1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1cccc(F)c1F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C17H14Cl2F2N2O2/c1-23(17(25)22-13-4-2-3-12(20)15(13)21)16-10-5-8(18)6-11(19)9(10)7-14(16)24/h2-6,14,16,24H,7H2,1H3,(H,22,25)/t14-,16-/m0/s1
InChIKeyMUKXPVAEDMMNGW-HOCLYGCPSA-N
XLogP4.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea?
The IUPAC name of 1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea (CID 99779132) is 1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea?
The canonical SMILES for 1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea is CN(C(=O)Nc1cccc(F)c1F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O.
What is the InChIKey of 1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea?
The InChIKey is MUKXPVAEDMMNGW-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H14Cl2F2N2O2/c1-23(17(25)22-13-4-2-3-12(20)15(13)21)16-10-5-8(18)6-11(19)9(10)7-14(16)24/h2-6,14,16,24H,7H2,1H3,(H,22,25)/t14-,16-/m0/s1.
What are the key properties of 1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea?
1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea has a molecular weight of 387.21 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea is sourced from PubChem (CID 99779132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).