1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea

C18H27N3O2 — CID 111505645

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
SMILESCc1ccc2c(CCNC(=O)NCC(C)(C)CCO)c[nH]c2c1
InChIInChI=1S/C18H27N3O2/c1-13-4-5-15-14(11-20-16(15)10-13)6-8-19-17(23)21-12-18(2,3)7-9-22/h4-5,10-11,20,22H,6-9,12H2,1-3H3,(H2,19,21,23)
InChIKeyRXMRNMQGMWTEBT-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.73
Rot. Bonds7

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea (PubChem CID 111505645) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
PubChem CID111505645
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
SMILESCc1ccc2c(CCNC(=O)NCC(C)(C)CCO)c[nH]c2c1
InChIInChI=1S/C18H27N3O2/c1-13-4-5-15-14(11-20-16(15)10-13)6-8-19-17(23)21-12-18(2,3)7-9-22/h4-5,10-11,20,22H,6-9,12H2,1-3H3,(H2,19,21,23)
InChIKeyRXMRNMQGMWTEBT-UHFFFAOYSA-N
XLogP2.73
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880994
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111506397
1-cyclohexyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86875661
2,2-dimethyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]propan-1-amine
CID 119110585
1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(2-quinolin-8-ylethyl)urea
CID 86875692
N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide
CID 111384373
4-acetyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 51103594
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111608451
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880953
1-(2-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 110894130
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880071
2-chloro-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17339304

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea (CID 111505645) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea is Cc1ccc2c(CCNC(=O)NCC(C)(C)CCO)c[nH]c2c1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea?
The InChIKey is RXMRNMQGMWTEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13-4-5-15-14(11-20-16(15)10-13)6-8-19-17(23)21-12-18(2,3)7-9-22/h4-5,10-11,20,22H,6-9,12H2,1-3H3,(H2,19,21,23).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea has a molecular weight of 317.43 g/mol, XLogP of 2.73, 7 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-(6-methyl-1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 111505645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).