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

C25H33N5O — CID 71761616

IUPAC1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCCc1cc(NC(=O)NCCN2CCN(C)CC2)ccc1Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H33N5O/c1-3-19-17-22(28-25(31)26-10-11-30-14-12-29(2)13-15-30)9-8-20(19)16-21-18-27-24-7-5-4-6-23(21)24/h4-9,17-18,27H,3,10-16H2,1-2H3,(H2,26,28,31)
InChIKeyFKFSPCZNABVGFH-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.69
Rot. Bonds7

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

1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 71761616) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID71761616
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCCc1cc(NC(=O)NCCN2CCN(C)CC2)ccc1Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H33N5O/c1-3-19-17-22(28-25(31)26-10-11-30-14-12-29(2)13-15-30)9-8-20(19)16-21-18-27-24-7-5-4-6-23(21)24/h4-9,17-18,27H,3,10-16H2,1-2H3,(H2,26,28,31)
InChIKeyFKFSPCZNABVGFH-UHFFFAOYSA-N
XLogP3.69
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea (CID 71761616) is 1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea is CCc1cc(NC(=O)NCCN2CCN(C)CC2)ccc1Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is FKFSPCZNABVGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-3-19-17-22(28-25(31)26-10-11-30-14-12-29(2)13-15-30)9-8-20(19)16-21-18-27-24-7-5-4-6-23(21)24/h4-9,17-18,27H,3,10-16H2,1-2H3,(H2,26,28,31).
What are the key properties of 1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 419.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 71761616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).