ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate

C32H35ClN2O3 — CID 22440036

IUPACethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(C(c2ccccc2)c2ccc(OCCCl)cc2)c2ccccc2n1CCC1CCCN1
InChIInChI=1S/C32H35ClN2O3/c1-2-37-32(36)31-30(27-12-6-7-13-28(27)35(31)21-18-25-11-8-20-34-25)29(23-9-4-3-5-10-23)24-14-16-26(17-15-24)38-22-19-33/h3-7,9-10,12-17,25,29,34H,2,8,11,18-22H2,1H3
InChIKeyGUJWFBNPJHCDKG-UHFFFAOYSA-N
MW531.10 g/mol
LogP6.76
Rot. Bonds11

About ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate

ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate (PubChem CID 22440036) has the molecular formula C32H35ClN2O3 and a molecular weight of 531.10 g/mol. Its IUPAC name is ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate
PubChem CID22440036
Molecular FormulaC32H35ClN2O3
Molecular Weight531.10 g/mol
Exact Mass530.23
IUPAC Nameethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(C(c2ccccc2)c2ccc(OCCCl)cc2)c2ccccc2n1CCC1CCCN1
InChIInChI=1S/C32H35ClN2O3/c1-2-37-32(36)31-30(27-12-6-7-13-28(27)35(31)21-18-25-11-8-20-34-25)29(23-9-4-3-5-10-23)24-14-16-26(17-15-24)38-22-19-33/h3-7,9-10,12-17,25,29,34H,2,8,11,18-22H2,1H3
InChIKeyGUJWFBNPJHCDKG-UHFFFAOYSA-N
XLogP6.76
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid
CID 67595583
N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 67594225
N-cyclooctyl-3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2-(dimethylamino)ethyl]indole-2-carboxamide
CID 67596039
ethyl 4-(2-piperidin-2-ylethoxy)benzoate;hydrochloride
CID 56829802
benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
CID 86321634
3-benzhydryl-N-cyclohexyl-1-[2-(dimethylamino)ethyl]indole-2-carboxamide
CID 54041218
4-(2-piperidin-2-ylethoxy)benzamide
CID 43150005
ethyl 2-[2-[(2R)-piperidin-2-yl]ethoxy]benzoate
CID 86320486
2-[[4-(2-chloroethoxy)phenyl]methyl]pyrrolidine
CID 174595091
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
[3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 70145148
1-[4-[2-[(2R)-piperidin-2-yl]ethoxy]phenyl]ethanone
CID 86320597

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate (CID 22440036) is ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate is CCOC(=O)c1c(C(c2ccccc2)c2ccc(OCCCl)cc2)c2ccccc2n1CCC1CCCN1.
What is the InChIKey of ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate?
The InChIKey is GUJWFBNPJHCDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O3/c1-2-37-32(36)31-30(27-12-6-7-13-28(27)35(31)21-18-25-11-8-20-34-25)29(23-9-4-3-5-10-23)24-14-16-26(17-15-24)38-22-19-33/h3-7,9-10,12-17,25,29,34H,2,8,11,18-22H2,1H3.
What are the key properties of ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate?
ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate has a molecular weight of 531.10 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate is sourced from PubChem (CID 22440036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).