2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide

C29H29N3O2S — CID 83282695

IUPAC2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
SMILESCCn1c(C(=O)N2CCCC2)cc2cc(NC(=O)c3ccccc3SCc3ccccc3)ccc21
InChIInChI=1S/C29H29N3O2S/c1-2-32-25-15-14-23(18-22(25)19-26(32)29(34)31-16-8-9-17-31)30-28(33)24-12-6-7-13-27(24)35-20-21-10-4-3-5-11-21/h3-7,10-15,18-19H,2,8-9,16-17,20H2,1H3,(H,30,33)
InChIKeyUQHVKGDTHQGOCU-UHFFFAOYSA-N
MW483.64 g/mol
LogP6.44
Rot. Bonds7

About 2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide

2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide (PubChem CID 83282695) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
PubChem CID83282695
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
SMILESCCn1c(C(=O)N2CCCC2)cc2cc(NC(=O)c3ccccc3SCc3ccccc3)ccc21
InChIInChI=1S/C29H29N3O2S/c1-2-32-25-15-14-23(18-22(25)19-26(32)29(34)31-16-8-9-17-31)30-28(33)24-12-6-7-13-27(24)35-20-21-10-4-3-5-11-21/h3-7,10-15,18-19H,2,8-9,16-17,20H2,1H3,(H,30,33)
InChIKeyUQHVKGDTHQGOCU-UHFFFAOYSA-N
XLogP6.44
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-[(3-methylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
CID 42808853
N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-3,4-dimethylbenzamide
CID 83282691
5-[(2-chlorobenzoyl)amino]-1-ethylindole-2-carboxamide
CID 83282724
(5-amino-1-ethylindol-2-yl)-pyrrolidin-1-ylmethanone
CID 42669611
1-ethyl-5-[(2-fluorobenzoyl)amino]indole-2-carboxamide
CID 83282725
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide
CID 83279781
4-tert-butyl-N-[1-(3-methylbutyl)-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
CID 83280162
ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate
CID 28566816
5-[(2-chlorobenzoyl)amino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
CID 83282703
N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide
CID 42808775
N-(3-chloro-4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 4781650

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide?
The IUPAC name of 2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide (CID 83282695) is 2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide?
The canonical SMILES for 2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide is CCn1c(C(=O)N2CCCC2)cc2cc(NC(=O)c3ccccc3SCc3ccccc3)ccc21.
What is the InChIKey of 2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide?
The InChIKey is UQHVKGDTHQGOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-2-32-25-15-14-23(18-22(25)19-26(32)29(34)31-16-8-9-17-31)30-28(33)24-12-6-7-13-27(24)35-20-21-10-4-3-5-11-21/h3-7,10-15,18-19H,2,8-9,16-17,20H2,1H3,(H,30,33).
What are the key properties of 2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide?
2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide has a molecular weight of 483.64 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide is sourced from PubChem (CID 83282695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).