[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea

C18H19Cl2N5O2 — CID 170427525

IUPAC[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea
SMILESNC(=O)NCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C18H19Cl2N5O2/c19-12-5-4-11-15(13(8-22-18(21)26)24-17(11)16(12)20)10-7-23-25(9-10)14-3-1-2-6-27-14/h4-5,7,9,14,24H,1-3,6,8H2,(H3,21,22,26)
InChIKeyZWBMPESILBFINN-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.21
Rot. Bonds4

About [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea

[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea (PubChem CID 170427525) has the molecular formula C18H19Cl2N5O2 and a molecular weight of 408.29 g/mol. Its IUPAC name is [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea.

Molecular Properties

Compound Name[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea
PubChem CID170427525
Molecular FormulaC18H19Cl2N5O2
Molecular Weight408.29 g/mol
Exact Mass407.09
IUPAC Name[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea
SMILESNC(=O)NCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C18H19Cl2N5O2/c19-12-5-4-11-15(13(8-22-18(21)26)24-17(11)16(12)20)10-7-23-25(9-10)14-3-1-2-6-27-14/h4-5,7,9,14,24H,1-3,6,8H2,(H3,21,22,26)
InChIKeyZWBMPESILBFINN-UHFFFAOYSA-N
XLogP4.21
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea?
The IUPAC name of [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea (CID 170427525) is [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea.
What is the SMILES notation for [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea?
The canonical SMILES for [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea is NC(=O)NCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cnn(C2CCCCO2)c1.
What is the InChIKey of [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea?
The InChIKey is ZWBMPESILBFINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O2/c19-12-5-4-11-15(13(8-22-18(21)26)24-17(11)16(12)20)10-7-23-25(9-10)14-3-1-2-6-27-14/h4-5,7,9,14,24H,1-3,6,8H2,(H3,21,22,26).
What are the key properties of [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea?
[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea has a molecular weight of 408.29 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea is sourced from PubChem (CID 170427525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).