1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea

C19H24ClFN4O2 — CID 171644022

IUPAC1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea
SMILESCCN(C(=O)NCc1cc2cc(Cl)c(F)cc2[nH]1)[C@@H]1CCCN(C(C)=O)C1
InChIInChI=1S/C19H24ClFN4O2/c1-3-25(15-5-4-6-24(11-15)12(2)26)19(27)22-10-14-7-13-8-16(20)17(21)9-18(13)23-14/h7-9,15,23H,3-6,10-11H2,1-2H3,(H,22,27)/t15-/m1/s1
InChIKeyYJCPEOCWXXYJFL-OAHLLOKOSA-N
MW394.88 g/mol
LogP3.50
Rot. Bonds4

About 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea

1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea (PubChem CID 171644022) has the molecular formula C19H24ClFN4O2 and a molecular weight of 394.88 g/mol. Its IUPAC name is 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea.

Molecular Properties

Compound Name1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea
PubChem CID171644022
Molecular FormulaC19H24ClFN4O2
Molecular Weight394.88 g/mol
Exact Mass394.16
IUPAC Name1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea
SMILESCCN(C(=O)NCc1cc2cc(Cl)c(F)cc2[nH]1)[C@@H]1CCCN(C(C)=O)C1
InChIInChI=1S/C19H24ClFN4O2/c1-3-25(15-5-4-6-24(11-15)12(2)26)19(27)22-10-14-7-13-8-16(20)17(21)9-18(13)23-14/h7-9,15,23H,3-6,10-11H2,1-2H3,(H,22,27)/t15-/m1/s1
InChIKeyYJCPEOCWXXYJFL-OAHLLOKOSA-N
XLogP3.50
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea?
The IUPAC name of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea (CID 171644022) is 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea.
What is the SMILES notation for 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea?
The canonical SMILES for 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea is CCN(C(=O)NCc1cc2cc(Cl)c(F)cc2[nH]1)[C@@H]1CCCN(C(C)=O)C1.
What is the InChIKey of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea?
The InChIKey is YJCPEOCWXXYJFL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24ClFN4O2/c1-3-25(15-5-4-6-24(11-15)12(2)26)19(27)22-10-14-7-13-8-16(20)17(21)9-18(13)23-14/h7-9,15,23H,3-6,10-11H2,1-2H3,(H,22,27)/t15-/m1/s1.
What are the key properties of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea?
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea has a molecular weight of 394.88 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methyl]-1-ethylurea is sourced from PubChem (CID 171644022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).