[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate

C23H29NO5 — CID 122436807

IUPAC[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OC(=O)O)ccc23)C1(C)C
InChIInChI=1S/C23H29NO5/c1-22(2)20(23(22,3)4)19(25)17-13-24(12-14-7-9-28-10-8-14)18-11-15(29-21(26)27)5-6-16(17)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3,(H,26,27)
InChIKeyCHQVHUNZGCRAFQ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.99
Rot. Bonds5

About [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate

[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate (PubChem CID 122436807) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate
PubChem CID122436807
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OC(=O)O)ccc23)C1(C)C
InChIInChI=1S/C23H29NO5/c1-22(2)20(23(22,3)4)19(25)17-13-24(12-14-7-9-28-10-8-14)18-11-15(29-21(26)27)5-6-16(17)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3,(H,26,27)
InChIKeyCHQVHUNZGCRAFQ-UHFFFAOYSA-N
XLogP4.99
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate with MolForge

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Related Compounds

[6-methyl-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11559434
[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-5-yl]carbamic acid
CID 122436808
[1-(oxolan-3-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11529923
1-(cyclopropylmethyl)-6-methoxyindole-3-carboxylic acid
CID 23073174
[1-(oxan-4-ylmethyl)-7-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11546775
[4,5,6,7-tetrafluoro-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 24768488
[5-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 67269806
2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid
CID 122436820
1-(oxan-4-ylmethyl)indole-4-carboxylic acid
CID 62385888
1-(cyclopropylmethyl)-6-fluoroindole-3-carboxylic acid
CID 23073204
1-(cyclopropylmethyl)-6-methoxy-4-oxoquinoline-3-carboxylic acid
CID 82247783
6-methoxy-1-(oxan-4-ylmethyl)indole
CID 171704295

Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate?
The IUPAC name of [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate (CID 122436807) is [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate.
What is the SMILES notation for [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate?
The canonical SMILES for [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate is CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OC(=O)O)ccc23)C1(C)C.
What is the InChIKey of [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate?
The InChIKey is CHQVHUNZGCRAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-22(2)20(23(22,3)4)19(25)17-13-24(12-14-7-9-28-10-8-14)18-11-15(29-21(26)27)5-6-16(17)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3,(H,26,27).
What are the key properties of [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate?
[1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate has a molecular weight of 399.49 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-6-yl] hydrogen carbonate is sourced from PubChem (CID 122436807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).