2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

C35H39Cl2N5O2S — CID 59249768

IUPAC2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(SC2(C(=O)NCCN3CCN(C)CC3)CC(=O)N(Cc3ccc(Cl)cc3)C2c2cn(C)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H39Cl2N5O2S/c1-24-4-11-28(12-5-24)45-35(34(44)38-14-15-41-18-16-39(2)17-19-41)21-32(43)42(22-25-6-8-26(36)9-7-25)33(35)30-23-40(3)31-20-27(37)10-13-29(30)31/h4-13,20,23,33H,14-19,21-22H2,1-3H3,(H,38,44)
InChIKeyWVIIJBHZZXZEQB-UHFFFAOYSA-N
MW664.70 g/mol
LogP6.16
Rot. Bonds9

About 2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 59249768) has the molecular formula C35H39Cl2N5O2S and a molecular weight of 664.70 g/mol. Its IUPAC name is 2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID59249768
Molecular FormulaC35H39Cl2N5O2S
Molecular Weight664.70 g/mol
Exact Mass663.22
IUPAC Name2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(SC2(C(=O)NCCN3CCN(C)CC3)CC(=O)N(Cc3ccc(Cl)cc3)C2c2cn(C)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H39Cl2N5O2S/c1-24-4-11-28(12-5-24)45-35(34(44)38-14-15-41-18-16-39(2)17-19-41)21-32(43)42(22-25-6-8-26(36)9-7-25)33(35)30-23-40(3)31-20-27(37)10-13-29(30)31/h4-13,20,23,33H,14-19,21-22H2,1-3H3,(H,38,44)
InChIKeyWVIIJBHZZXZEQB-UHFFFAOYSA-N
XLogP6.16
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.70
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 59249768) is 2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(SC2(C(=O)NCCN3CCN(C)CC3)CC(=O)N(Cc3ccc(Cl)cc3)C2c2cn(C)c3cc(Cl)ccc23)cc1.
What is the InChIKey of 2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WVIIJBHZZXZEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N5O2S/c1-24-4-11-28(12-5-24)45-35(34(44)38-14-15-41-18-16-39(2)17-19-41)21-32(43)42(22-25-6-8-26(36)9-7-25)33(35)30-23-40(3)31-20-27(37)10-13-29(30)31/h4-13,20,23,33H,14-19,21-22H2,1-3H3,(H,38,44).
What are the key properties of 2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 664.70 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 59249768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).