1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea

C23H30N6O — CID 86875693

IUPAC1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
SMILESCc1ccc2c(CCNC(=O)NCc3ccc(N4CCN(C)CC4)nc3)c[nH]c2c1
InChIInChI=1S/C23H30N6O/c1-17-3-5-20-19(16-25-21(20)13-17)7-8-24-23(30)27-15-18-4-6-22(26-14-18)29-11-9-28(2)10-12-29/h3-6,13-14,16,25H,7-12,15H2,1-2H3,(H2,24,27,30)
InChIKeyBUESXUONGDBSNG-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.67
Rot. Bonds6

About 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea

1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 86875693) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
PubChem CID86875693
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
SMILESCc1ccc2c(CCNC(=O)NCc3ccc(N4CCN(C)CC4)nc3)c[nH]c2c1
InChIInChI=1S/C23H30N6O/c1-17-3-5-20-19(16-25-21(20)13-17)7-8-24-23(30)27-15-18-4-6-22(26-14-18)29-11-9-28(2)10-12-29/h3-6,13-14,16,25H,7-12,15H2,1-2H3,(H2,24,27,30)
InChIKeyBUESXUONGDBSNG-UHFFFAOYSA-N
XLogP2.67
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea with MolForge

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Related Compounds

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111973744
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110997307
1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86986935
1-[2-(1H-indol-3-yl)ethyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea
CID 47024839
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880994
1-(furan-3-ylmethyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 51084129
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111888952
N-[2-(1H-indol-3-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116156
1-cyclohexyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86875661
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 127273919
1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(2-quinolin-8-ylethyl)urea
CID 86875692
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111648775

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea (CID 86875693) is 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea is Cc1ccc2c(CCNC(=O)NCc3ccc(N4CCN(C)CC4)nc3)c[nH]c2c1.
What is the InChIKey of 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is BUESXUONGDBSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-17-3-5-20-19(16-25-21(20)13-17)7-8-24-23(30)27-15-18-4-6-22(26-14-18)29-11-9-28(2)10-12-29/h3-6,13-14,16,25H,7-12,15H2,1-2H3,(H2,24,27,30).
What are the key properties of 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 406.53 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 86875693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).