1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea

C29H39N3O — CID 54057644

IUPAC1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea
SMILESCC(C)=CCC(CN(C(N)=O)c1c(C(C)C)cccc1C(C)C)c1cn(C)c2ccccc12
InChIInChI=1S/C29H39N3O/c1-19(2)15-16-22(26-18-31(7)27-14-9-8-11-25(26)27)17-32(29(30)33)28-23(20(3)4)12-10-13-24(28)21(5)6/h8-15,18,20-22H,16-17H2,1-7H3,(H2,30,33)
InChIKeyLXJUMNHVJCKRQZ-UHFFFAOYSA-N
MW445.65 g/mol
LogP7.45
Rot. Bonds8

About 1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea

1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea (PubChem CID 54057644) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea
PubChem CID54057644
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea
SMILESCC(C)=CCC(CN(C(N)=O)c1c(C(C)C)cccc1C(C)C)c1cn(C)c2ccccc12
InChIInChI=1S/C29H39N3O/c1-19(2)15-16-22(26-18-31(7)27-14-9-8-11-25(26)27)17-32(29(30)33)28-23(20(3)4)12-10-13-24(28)21(5)6/h8-15,18,20-22H,16-17H2,1-7H3,(H2,30,33)
InChIKeyLXJUMNHVJCKRQZ-UHFFFAOYSA-N
XLogP7.45
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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3-amino-N',N'-dimethyl-3-(1-methylindol-3-yl)propanehydrazide
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CID 39238214
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride
CID 67792907
(3R)-3-(1-methylindol-3-yl)-1-phenylbutan-1-one
CID 101252968

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea (CID 54057644) is 1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea is CC(C)=CCC(CN(C(N)=O)c1c(C(C)C)cccc1C(C)C)c1cn(C)c2ccccc12.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea?
The InChIKey is LXJUMNHVJCKRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O/c1-19(2)15-16-22(26-18-31(7)27-14-9-8-11-25(26)27)17-32(29(30)33)28-23(20(3)4)12-10-13-24(28)21(5)6/h8-15,18,20-22H,16-17H2,1-7H3,(H2,30,33).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea has a molecular weight of 445.65 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea is sourced from PubChem (CID 54057644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).