ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate

C22H22Cl2N2O2 — CID 22311013

IUPACethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCCC3)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O2/c1-2-28-22(27)21-13-16-12-17(25-9-3-4-10-25)6-8-20(16)26(21)14-15-5-7-18(23)19(24)11-15/h5-8,11-13H,2-4,9-10,14H2,1H3
InChIKeyQRUPZLFMWQKUKP-UHFFFAOYSA-N
MW417.34 g/mol
LogP5.77
Rot. Bonds5

About ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate

ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate (PubChem CID 22311013) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate
PubChem CID22311013
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC Nameethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCCC3)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O2/c1-2-28-22(27)21-13-16-12-17(25-9-3-4-10-25)6-8-20(16)26(21)14-15-5-7-18(23)19(24)11-15/h5-8,11-13H,2-4,9-10,14H2,1H3
InChIKeyQRUPZLFMWQKUKP-UHFFFAOYSA-N
XLogP5.77
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate?
The IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate (CID 22311013) is ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate is CCOC(=O)c1cc2cc(N3CCCC3)ccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate?
The InChIKey is QRUPZLFMWQKUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-2-28-22(27)21-13-16-12-17(25-9-3-4-10-25)6-8-20(16)26(21)14-15-5-7-18(23)19(24)11-15/h5-8,11-13H,2-4,9-10,14H2,1H3.
What are the key properties of ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate?
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate has a molecular weight of 417.34 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate is sourced from PubChem (CID 22311013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).