1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea

C16H23N3O2 — CID 111474661

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea
SMILESCc1cc2cc(NC(=O)NCC(C)(C)CCO)ccc2[nH]1
InChIInChI=1S/C16H23N3O2/c1-11-8-12-9-13(4-5-14(12)18-11)19-15(21)17-10-16(2,3)6-7-20/h4-5,8-9,18,20H,6-7,10H2,1-3H3,(H2,17,19,21)
InChIKeyZASCYRQXGABABK-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.01
Rot. Bonds5

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea (PubChem CID 111474661) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea
PubChem CID111474661
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea
SMILESCc1cc2cc(NC(=O)NCC(C)(C)CCO)ccc2[nH]1
InChIInChI=1S/C16H23N3O2/c1-11-8-12-9-13(4-5-14(12)18-11)19-15(21)17-10-16(2,3)6-7-20/h4-5,8-9,18,20H,6-7,10H2,1-3H3,(H2,17,19,21)
InChIKeyZASCYRQXGABABK-UHFFFAOYSA-N
XLogP3.01
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-2-methylbutyl)-3-(2-methyl-1H-indol-5-yl)urea
CID 111474667
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-methyl-1H-indol-5-yl)urea
CID 110896404
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
1-(4-cyclobutyloxy-3-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111750960
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020
1-(2,2-diethyl-4-hydroxybutyl)-3-(1H-indol-5-yl)urea
CID 111521138
1-cyclopentyl-3-(2-methyl-1H-indol-5-yl)urea
CID 38265150
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 111474787
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea
CID 111505462
1-(2-methyl-1H-indol-5-yl)-3-[2-(4-methylpiperazin-1-yl)propyl]urea
CID 136571788
1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473934
1-(2-methyl-1H-indol-5-yl)-3-quinolin-6-ylurea
CID 67835168

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea (CID 111474661) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea is Cc1cc2cc(NC(=O)NCC(C)(C)CCO)ccc2[nH]1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea?
The InChIKey is ZASCYRQXGABABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-8-12-9-13(4-5-14(12)18-11)19-15(21)17-10-16(2,3)6-7-20/h4-5,8-9,18,20H,6-7,10H2,1-3H3,(H2,17,19,21).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea has a molecular weight of 289.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea is sourced from PubChem (CID 111474661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).