1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea

C19H29N3O2 — CID 111506107

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H29N3O2/c1-14(23)11-19(2,3)13-22-18(24)20-10-6-7-15-12-21-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,21,23H,6-7,10-11,13H2,1-3H3,(H2,20,22,24)
InChIKeyUNUGQCRRIPPTMI-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.20
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea (PubChem CID 111506107) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea
PubChem CID111506107
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H29N3O2/c1-14(23)11-19(2,3)13-22-18(24)20-10-6-7-15-12-21-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,21,23H,6-7,10-11,13H2,1-3H3,(H2,20,22,24)
InChIKeyUNUGQCRRIPPTMI-UHFFFAOYSA-N
XLogP3.20
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108819
1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111455373
1-(3-hydroxy-4-methylpentyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 111503815
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
1-(1-hydroxypentan-3-yl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111455371
1-(2-hydroxy-1-phenylethyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108824
1-(2-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 110894130
1-amino-N-[3-(1H-indol-3-yl)propyl]cyclopropane-1-carboxamide
CID 119778812
3-amino-N-[3-(1H-indol-3-yl)propyl]propanamide
CID 119320787
N-(3-hydroxy-2-methylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 115884530
1-[3-(1H-indol-3-yl)propyl]-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95616346
1-[2-(1H-indol-3-yl)ethyl]-3-(methoxymethyl)urea
CID 110675938

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea (CID 111506107) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea is CC(O)CC(C)(C)CNC(=O)NCCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea?
The InChIKey is UNUGQCRRIPPTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14(23)11-19(2,3)13-22-18(24)20-10-6-7-15-12-21-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,21,23H,6-7,10-11,13H2,1-3H3,(H2,20,22,24).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea has a molecular weight of 331.46 g/mol, XLogP of 3.20, 8 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-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea is sourced from PubChem (CID 111506107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).