N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide

C22H28N4O2S — CID 40890606

IUPACN'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
SMILESCN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3cccs3)N3CCCC3)ccc21
InChIInChI=1S/C22H28N4O2S/c1-25-11-8-17-13-16(6-7-19(17)25)20(26-9-2-3-10-26)15-24-22(28)21(27)23-14-18-5-4-12-29-18/h4-7,12-13,20H,2-3,8-11,14-15H2,1H3,(H,23,27)(H,24,28)/t20-/m1/s1
InChIKeyHNIPLZOFCRQNKO-HXUWFJFHSA-N
MW412.56 g/mol
LogP2.31
Rot. Bonds6

About N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide

N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide (PubChem CID 40890606) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
PubChem CID40890606
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
SMILESCN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3cccs3)N3CCCC3)ccc21
InChIInChI=1S/C22H28N4O2S/c1-25-11-8-17-13-16(6-7-19(17)25)20(26-9-2-3-10-26)15-24-22(28)21(27)23-14-18-5-4-12-29-18/h4-7,12-13,20H,2-3,8-11,14-15H2,1H3,(H,23,27)(H,24,28)/t20-/m1/s1
InChIKeyHNIPLZOFCRQNKO-HXUWFJFHSA-N
XLogP2.31
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 40890198
N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N'-phenyloxamide
CID 51449135
N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30576976
N-ethyl-N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30576915
N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40890602
N-[(4-methoxyphenyl)methyl]-N'-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 16801998
N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 30576169
N'-(3-acetamidophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CID 51641005
N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
CID 30576488
N'-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 40848684
N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40890634
N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949352

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide (CID 40890606) is N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide is CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3cccs3)N3CCCC3)ccc21.
What is the InChIKey of N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide?
The InChIKey is HNIPLZOFCRQNKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-25-11-8-17-13-16(6-7-19(17)25)20(26-9-2-3-10-26)15-24-22(28)21(27)23-14-18-5-4-12-29-18/h4-7,12-13,20H,2-3,8-11,14-15H2,1H3,(H,23,27)(H,24,28)/t20-/m1/s1.
What are the key properties of N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide?
N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide has a molecular weight of 412.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 40890606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).