1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea

C25H28ClFN4O2 — CID 171644459

IUPAC1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea
SMILESCC(=O)N1CCC[C@@H](N(C)C(=O)NCCc2cc(-c3cc4ccccc4[nH]3)c(Cl)cc2F)C1
InChIInChI=1S/C25H28ClFN4O2/c1-16(32)31-11-5-7-19(15-31)30(2)25(33)28-10-9-17-12-20(21(26)14-22(17)27)24-13-18-6-3-4-8-23(18)29-24/h3-4,6,8,12-14,19,29H,5,7,9-11,15H2,1-2H3,(H,28,33)/t19-/m1/s1
InChIKeyHLPYIJUWZWOYLD-LJQANCHMSA-N
MW470.98 g/mol
LogP4.82
Rot. Bonds5

About 1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea

1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea (PubChem CID 171644459) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea
PubChem CID171644459
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea
SMILESCC(=O)N1CCC[C@@H](N(C)C(=O)NCCc2cc(-c3cc4ccccc4[nH]3)c(Cl)cc2F)C1
InChIInChI=1S/C25H28ClFN4O2/c1-16(32)31-11-5-7-19(15-31)30(2)25(33)28-10-9-17-12-20(21(26)14-22(17)27)24-13-18-6-3-4-8-23(18)29-24/h3-4,6,8,12-14,19,29H,5,7,9-11,15H2,1-2H3,(H,28,33)/t19-/m1/s1
InChIKeyHLPYIJUWZWOYLD-LJQANCHMSA-N
XLogP4.82
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.82
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-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea?
The IUPAC name of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea (CID 171644459) is 1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea.
What is the SMILES notation for 1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea?
The canonical SMILES for 1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea is CC(=O)N1CCC[C@@H](N(C)C(=O)NCCc2cc(-c3cc4ccccc4[nH]3)c(Cl)cc2F)C1.
What is the InChIKey of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea?
The InChIKey is HLPYIJUWZWOYLD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-16(32)31-11-5-7-19(15-31)30(2)25(33)28-10-9-17-12-20(21(26)14-22(17)27)24-13-18-6-3-4-8-23(18)29-24/h3-4,6,8,12-14,19,29H,5,7,9-11,15H2,1-2H3,(H,28,33)/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea?
1-[(3R)-1-acetylpiperidin-3-yl]-3-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea has a molecular weight of 470.98 g/mol, XLogP of 4.82, 5 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-[2-[4-chloro-2-fluoro-5-(1H-indol-2-yl)phenyl]ethyl]-1-methylurea is sourced from PubChem (CID 171644459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).