1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea

C17H21N3O2 — CID 96508407

IUPAC1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea
SMILESCC1(C)[C@H](NC(=O)Nc2cccc3[nH]ccc23)[C@H]2CCO[C@@H]21
InChIInChI=1S/C17H21N3O2/c1-17(2)14(11-7-9-22-15(11)17)20-16(21)19-13-5-3-4-12-10(13)6-8-18-12/h3-6,8,11,14-15,18H,7,9H2,1-2H3,(H2,19,20,21)/t11-,14-,15+/m1/s1
InChIKeyTVFYYUQWQJGDEQ-DFBGVHRSSA-N
MW299.37 g/mol
LogP3.10
Rot. Bonds2

About 1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea

1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea (PubChem CID 96508407) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea.

Molecular Properties

Compound Name1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea
PubChem CID96508407
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea
SMILESCC1(C)[C@H](NC(=O)Nc2cccc3[nH]ccc23)[C@H]2CCO[C@@H]21
InChIInChI=1S/C17H21N3O2/c1-17(2)14(11-7-9-22-15(11)17)20-16(21)19-13-5-3-4-12-10(13)6-8-18-12/h3-6,8,11,14-15,18H,7,9H2,1-2H3,(H2,19,20,21)/t11-,14-,15+/m1/s1
InChIKeyTVFYYUQWQJGDEQ-DFBGVHRSSA-N
XLogP3.10
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-3-(1H-indol-4-yl)urea
CID 110748828
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-phenylcyclopropyl)urea
CID 97216512
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(phenylsulfamoyl)phenyl]urea
CID 97341772
3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 124682594
6-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119185912
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 100907583
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 96508404
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111459174
(1S,5R,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97043722
(1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 100909893
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-phenylethoxy)ethyl]urea
CID 100893866
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111459175

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea?
The IUPAC name of 1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea (CID 96508407) is 1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea.
What is the SMILES notation for 1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea?
The canonical SMILES for 1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea is CC1(C)[C@H](NC(=O)Nc2cccc3[nH]ccc23)[C@H]2CCO[C@@H]21.
What is the InChIKey of 1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea?
The InChIKey is TVFYYUQWQJGDEQ-DFBGVHRSSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2)14(11-7-9-22-15(11)17)20-16(21)19-13-5-3-4-12-10(13)6-8-18-12/h3-6,8,11,14-15,18H,7,9H2,1-2H3,(H2,19,20,21)/t11-,14-,15+/m1/s1.
What are the key properties of 1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea?
1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea has a molecular weight of 299.37 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-4-yl)urea is sourced from PubChem (CID 96508407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).