1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea

C28H37FN6O2 — CID 10696986

IUPAC1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1N1CCN(C)CC1
InChIInChI=1S/C28H37FN6O2/c1-33-13-15-35(16-14-33)26-18-22(4-6-27(26)37-2)32-28(36)30-9-12-34-10-7-20(8-11-34)24-19-31-25-17-21(29)3-5-23(24)25/h3-6,17-20,31H,7-16H2,1-2H3,(H2,30,32,36)
InChIKeyFBHJLENKHMRXEZ-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.07
Rot. Bonds7

About 1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea

1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 10696986) has the molecular formula C28H37FN6O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID10696986
Molecular FormulaC28H37FN6O2
Molecular Weight508.64 g/mol
Exact Mass508.30
IUPAC Name1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1N1CCN(C)CC1
InChIInChI=1S/C28H37FN6O2/c1-33-13-15-35(16-14-33)26-18-22(4-6-27(26)37-2)32-28(36)30-9-12-34-10-7-20(8-11-34)24-19-31-25-17-21(29)3-5-23(24)25/h3-6,17-20,31H,7-16H2,1-2H3,(H2,30,32,36)
InChIKeyFBHJLENKHMRXEZ-UHFFFAOYSA-N
XLogP4.07
TPSA75.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea (CID 10696986) is 1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea is COc1ccc(NC(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1N1CCN(C)CC1.
What is the InChIKey of 1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is FBHJLENKHMRXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O2/c1-33-13-15-35(16-14-33)26-18-22(4-6-27(26)37-2)32-28(36)30-9-12-34-10-7-20(8-11-34)24-19-31-25-17-21(29)3-5-23(24)25/h3-6,17-20,31H,7-16H2,1-2H3,(H2,30,32,36).
What are the key properties of 1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 508.64 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 10696986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).