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

C25H32FN5O2 — CID 163419757

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C(C)C)CC1
InChIInChI=1S/C25H32FN5O2/c1-17(2)30-10-12-31(13-11-30)23-15-20(5-7-24(23)33-3)29-25(32)27-9-8-18-16-28-22-6-4-19(26)14-21(18)22/h4-7,14-17,28H,8-13H2,1-3H3,(H2,27,29,32)
InChIKeyAHLGXKSAFUPWHJ-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.21
Rot. Bonds7

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

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea (PubChem CID 163419757) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
PubChem CID163419757
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C(C)C)CC1
InChIInChI=1S/C25H32FN5O2/c1-17(2)30-10-12-31(13-11-30)23-15-20(5-7-24(23)33-3)29-25(32)27-9-8-18-16-28-22-6-4-19(26)14-21(18)22/h4-7,14-17,28H,8-13H2,1-3H3,(H2,27,29,32)
InChIKeyAHLGXKSAFUPWHJ-UHFFFAOYSA-N
XLogP4.21
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea (CID 163419757) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea is COc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C(C)C)CC1.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The InChIKey is AHLGXKSAFUPWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-17(2)30-10-12-31(13-11-30)23-15-20(5-7-24(23)33-3)29-25(32)27-9-8-18-16-28-22-6-4-19(26)14-21(18)22/h4-7,14-17,28H,8-13H2,1-3H3,(H2,27,29,32).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea has a molecular weight of 453.56 g/mol, XLogP of 4.21, 7 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-propan-2-ylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 163419757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).