ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate

C22H28N2O4 — CID 167358634

IUPACethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3CCOC(C)(C)C3)ccc2n1C1(C(N)=O)CC1
InChIInChI=1S/C22H28N2O4/c1-4-27-19(25)18-12-16-11-14(15-7-10-28-21(2,3)13-15)5-6-17(16)24(18)22(8-9-22)20(23)26/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H2,23,26)
InChIKeyNZCBDJWFUFMEOR-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.46
Rot. Bonds5

About ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate

ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate (PubChem CID 167358634) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
PubChem CID167358634
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3CCOC(C)(C)C3)ccc2n1C1(C(N)=O)CC1
InChIInChI=1S/C22H28N2O4/c1-4-27-19(25)18-12-16-11-14(15-7-10-28-21(2,3)13-15)5-6-17(16)24(18)22(8-9-22)20(23)26/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H2,23,26)
InChIKeyNZCBDJWFUFMEOR-UHFFFAOYSA-N
XLogP3.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(1S,2S)-1-carbamoyl-2-methylcyclopropyl]-5-(4-oxaspiro[2.5]octan-7-yl)indole-2-carboxylate
CID 177289005
ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177288686
ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate
CID 166986443
ethyl 1-[(1S,2S)-1-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)-2-methylcyclopropyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177358965
ethyl 1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(4-oxaspiro[2.5]octan-7-yl)indole-2-carboxylate
CID 177289025
ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177289077
ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate
CID 162752472
ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate
CID 178096391
ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate
CID 177288989
ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate
CID 156821165
1-[(1S,2R)-2-cyclopropyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indole-2-carboxylic acid
CID 176542046
3-(2,2-dimethyloxan-4-yl)phenol
CID 155395042

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate?
The IUPAC name of ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate (CID 167358634) is ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate is CCOC(=O)c1cc2cc(C3CCOC(C)(C)C3)ccc2n1C1(C(N)=O)CC1.
What is the InChIKey of ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate?
The InChIKey is NZCBDJWFUFMEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-27-19(25)18-12-16-11-14(15-7-10-28-21(2,3)13-15)5-6-17(16)24(18)22(8-9-22)20(23)26/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H2,23,26).
What are the key properties of ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate?
ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate is sourced from PubChem (CID 167358634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).