1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate

C24H26Cl2N2O2 — CID 23393770

IUPAC1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN3CCCC3)cc2c1C(=O)OC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl2N2O2/c1-15-23(24(29)30-16(2)18-6-7-20(25)21(26)14-18)19-13-17(5-8-22(19)27-15)9-12-28-10-3-4-11-28/h5-8,13-14,16,27H,3-4,9-12H2,1-2H3
InChIKeyATAKGJBBVBFNLP-UHFFFAOYSA-N
MW445.39 g/mol
LogP6.34
Rot. Bonds6

About 1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate

1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate (PubChem CID 23393770) has the molecular formula C24H26Cl2N2O2 and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
PubChem CID23393770
Molecular FormulaC24H26Cl2N2O2
Molecular Weight445.39 g/mol
Exact Mass444.14
IUPAC Name1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN3CCCC3)cc2c1C(=O)OC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl2N2O2/c1-15-23(24(29)30-16(2)18-6-7-20(25)21(26)14-18)19-13-17(5-8-22(19)27-15)9-12-28-10-3-4-11-28/h5-8,13-14,16,27H,3-4,9-12H2,1-2H3
InChIKeyATAKGJBBVBFNLP-UHFFFAOYSA-N
XLogP6.34
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
The IUPAC name of 1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate (CID 23393770) is 1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate.
What is the SMILES notation for 1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
The canonical SMILES for 1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate is Cc1[nH]c2ccc(CCN3CCCC3)cc2c1C(=O)OC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
The InChIKey is ATAKGJBBVBFNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O2/c1-15-23(24(29)30-16(2)18-6-7-20(25)21(26)14-18)19-13-17(5-8-22(19)27-15)9-12-28-10-3-4-11-28/h5-8,13-14,16,27H,3-4,9-12H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate has a molecular weight of 445.39 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 23393770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).