1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea

C23H28FN5O2 — CID 10502495

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C)CC1
InChIInChI=1S/C23H28FN5O2/c1-28-9-11-29(12-10-28)21-14-18(4-6-22(21)31-2)27-23(30)25-8-7-16-15-26-20-5-3-17(24)13-19(16)20/h3-6,13-15,26H,7-12H2,1-2H3,(H2,25,27,30)
InChIKeyNOZFNNNSDDCCDK-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.43
Rot. Bonds6

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 10502495) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID10502495
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C)CC1
InChIInChI=1S/C23H28FN5O2/c1-28-9-11-29(12-10-28)21-14-18(4-6-22(21)31-2)27-23(30)25-8-7-16-15-26-20-5-3-17(24)13-19(16)20/h3-6,13-15,26H,7-12H2,1-2H3,(H2,25,27,30)
InChIKeyNOZFNNNSDDCCDK-UHFFFAOYSA-N
XLogP3.43
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea (CID 10502495) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea is COc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C)CC1.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is NOZFNNNSDDCCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-28-9-11-29(12-10-28)21-14-18(4-6-22(21)31-2)27-23(30)25-8-7-16-15-26-20-5-3-17(24)13-19(16)20/h3-6,13-15,26H,7-12H2,1-2H3,(H2,25,27,30).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 425.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 10502495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).