[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid

C23H30N2O4 — CID 122436808

IUPAC[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(NC(=O)O)cc23)C1(C)C
InChIInChI=1S/C23H30N2O4/c1-22(2)20(23(22,3)4)19(26)17-13-25(12-14-7-9-29-10-8-14)18-6-5-15(11-16(17)18)24-21(27)28/h5-6,11,13-14,20,24H,7-10,12H2,1-4H3,(H,27,28)
InChIKeyTWPPLCIQSMNVNF-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.02
Rot. Bonds5

About [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid

[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid (PubChem CID 122436808) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid.

Molecular Properties

Compound Name[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid
PubChem CID122436808
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(NC(=O)O)cc23)C1(C)C
InChIInChI=1S/C23H30N2O4/c1-22(2)20(23(22,3)4)19(26)17-13-25(12-14-7-9-29-10-8-14)18-6-5-15(11-16(17)18)24-21(27)28/h5-6,11,13-14,20,24H,7-10,12H2,1-4H3,(H,27,28)
InChIKeyTWPPLCIQSMNVNF-UHFFFAOYSA-N
XLogP5.02
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid?
The IUPAC name of [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid (CID 122436808) is [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid.
What is the SMILES notation for [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid?
The canonical SMILES for [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid is CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(NC(=O)O)cc23)C1(C)C.
What is the InChIKey of [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid?
The InChIKey is TWPPLCIQSMNVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-22(2)20(23(22,3)4)19(26)17-13-25(12-14-7-9-29-10-8-14)18-6-5-15(11-16(17)18)24-21(27)28/h5-6,11,13-14,20,24H,7-10,12H2,1-4H3,(H,27,28).
What are the key properties of [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid?
[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid has a molecular weight of 398.50 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid is sourced from PubChem (CID 122436808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).