ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate

C22H26N2O3 — CID 177195710

IUPACethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c([C@H]3CCOC(C)(C)C3)cccc2c1C1(C#N)CC1
InChIInChI=1S/C22H26N2O3/c1-4-26-20(25)19-17(22(13-23)9-10-22)16-7-5-6-15(18(16)24-19)14-8-11-27-21(2,3)12-14/h5-7,14,24H,4,8-12H2,1-3H3/t14-/m0/s1
InChIKeyPKKSMFGEVJKGNF-AWEZNQCLSA-N
MW366.46 g/mol
LogP4.57
Rot. Bonds4

About ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate

ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate (PubChem CID 177195710) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate
PubChem CID177195710
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nameethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c([C@H]3CCOC(C)(C)C3)cccc2c1C1(C#N)CC1
InChIInChI=1S/C22H26N2O3/c1-4-26-20(25)19-17(22(13-23)9-10-22)16-7-5-6-15(18(16)24-19)14-8-11-27-21(2,3)12-14/h5-7,14,24H,4,8-12H2,1-3H3/t14-/m0/s1
InChIKeyPKKSMFGEVJKGNF-AWEZNQCLSA-N
XLogP4.57
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
CID 167358634
ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate
CID 14905464
ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate
CID 7282841
ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 98136928
ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 7065951
ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177289077
ethyl 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]acetate
CID 81136675
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate
CID 101382998
(4R)-2,2-dimethyl-4-[2-(trifluoromethyl)phenyl]oxane
CID 67814317
methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate
CID 167350202
ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate
CID 3129801

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate (CID 177195710) is ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c([C@H]3CCOC(C)(C)C3)cccc2c1C1(C#N)CC1.
What is the InChIKey of ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate?
The InChIKey is PKKSMFGEVJKGNF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-26-20(25)19-17(22(13-23)9-10-22)16-7-5-6-15(18(16)24-19)14-8-11-27-21(2,3)12-14/h5-7,14,24H,4,8-12H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate?
ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 177195710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).