ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate

C22H22N2O5 — CID 163883552

IUPACethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)C3(c4ccc(OC)c(O)c4)CC3)ccc2[nH]1
InChIInChI=1S/C22H22N2O5/c1-3-29-20(26)17-11-13-10-15(5-6-16(13)24-17)23-21(27)22(8-9-22)14-4-7-19(28-2)18(25)12-14/h4-7,10-12,24-25H,3,8-9H2,1-2H3,(H,23,27)
InChIKeyPVJSEVITAVKHSF-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.73
Rot. Bonds6

About ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate

ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 163883552) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate
PubChem CID163883552
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)C3(c4ccc(OC)c(O)c4)CC3)ccc2[nH]1
InChIInChI=1S/C22H22N2O5/c1-3-29-20(26)17-11-13-10-15(5-6-16(13)24-17)23-21(27)22(8-9-22)14-4-7-19(28-2)18(25)12-14/h4-7,10-12,24-25H,3,8-9H2,1-2H3,(H,23,27)
InChIKeyPVJSEVITAVKHSF-UHFFFAOYSA-N
XLogP3.73
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate (CID 163883552) is ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)C3(c4ccc(OC)c(O)c4)CC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is PVJSEVITAVKHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-29-20(26)17-11-13-10-15(5-6-16(13)24-17)23-21(27)22(8-9-22)14-4-7-19(28-2)18(25)12-14/h4-7,10-12,24-25H,3,8-9H2,1-2H3,(H,23,27).
What are the key properties of ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate?
ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 163883552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).