2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide

C24H28N4O3S — CID 70111807

IUPAC2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide
SMILESC/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CS(=O)(=O)c3ccccc3)[nH]c2c1
InChIInChI=1S/C24H28N4O3S/c1-26-24(25)18-10-9-17-14-19(27-22(17)15-18)11-12-20-6-5-13-28(20)23(29)16-32(30,31)21-7-3-2-4-8-21/h2-4,7-10,14-15,20,27H,5-6,11-13,16H2,1H3,(H2,25,26)/t20-/m0/s1
InChIKeyPQMXYTLNQXNORA-FQEVSTJZSA-N
MW452.58 g/mol
LogP2.90
Rot. Bonds7

About 2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide

2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide (PubChem CID 70111807) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide.

Molecular Properties

Compound Name2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide
PubChem CID70111807
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide
SMILESC/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CS(=O)(=O)c3ccccc3)[nH]c2c1
InChIInChI=1S/C24H28N4O3S/c1-26-24(25)18-10-9-17-14-19(27-22(17)15-18)11-12-20-6-5-13-28(20)23(29)16-32(30,31)21-7-3-2-4-8-21/h2-4,7-10,14-15,20,27H,5-6,11-13,16H2,1H3,(H2,25,26)/t20-/m0/s1
InChIKeyPQMXYTLNQXNORA-FQEVSTJZSA-N
XLogP2.90
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-[(2S)-2-[2-(1H-indol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 142674551
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 90587522
2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
CID 11748930
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 58395167
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 70091531
N,N-dimethyl-2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethanesulfonamide
CID 84600963
1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 34949610
1-[2-(benzenesulfonyl)acetyl]piperidine-4-carboxamide
CID 17312294
5-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 136578028
N-[3-oxo-3-[2-(2-phenylethyl)pyrrolidin-1-yl]propyl]naphthalene-2-sulfonamide
CID 55925214

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide?
The IUPAC name of 2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide (CID 70111807) is 2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide.
What is the SMILES notation for 2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide?
The canonical SMILES for 2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide is C/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CS(=O)(=O)c3ccccc3)[nH]c2c1.
What is the InChIKey of 2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide?
The InChIKey is PQMXYTLNQXNORA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-26-24(25)18-10-9-17-14-19(27-22(17)15-18)11-12-20-6-5-13-28(20)23(29)16-32(30,31)21-7-3-2-4-8-21/h2-4,7-10,14-15,20,27H,5-6,11-13,16H2,1H3,(H2,25,26)/t20-/m0/s1.
What are the key properties of 2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide?
2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide has a molecular weight of 452.58 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide is sourced from PubChem (CID 70111807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).