N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide

C22H31N5O2 — CID 110043385

IUPACN,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CC(CCN2CCCC2=O)c2ccccc21
InChIInChI=1S/C22H31N5O2/c1-4-12-23-22(24-15-21(29)25(2)3)27-16-17(18-8-5-6-9-19(18)27)11-14-26-13-7-10-20(26)28/h4-6,8-9,17H,1,7,10-16H2,2-3H3,(H,23,24)
InChIKeyHMHPTFNHCUHENM-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.82
Rot. Bonds7

About N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide (PubChem CID 110043385) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide
PubChem CID110043385
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CC(CCN2CCCC2=O)c2ccccc21
InChIInChI=1S/C22H31N5O2/c1-4-12-23-22(24-15-21(29)25(2)3)27-16-17(18-8-5-6-9-19(18)27)11-14-26-13-7-10-20(26)28/h4-6,8-9,17H,1,7,10-16H2,2-3H3,(H,23,24)
InChIKeyHMHPTFNHCUHENM-UHFFFAOYSA-N
XLogP1.82
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethylamino-[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043376
1-[2-[(3S)-1-(cyclopropanecarbonyl)-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 96569870
3-[2-(2-oxopyrrolidin-1-yl)ethyl]-N-prop-2-ynyl-2,3-dihydroindole-1-carboxamide
CID 71975520
1-[2-[(3R)-1-[(3S)-morpholine-3-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 124702543
N-(4-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 167805124
1-[2-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 96570582
1-[2-[(3S)-1-methylsulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 96567308
1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 100666548
1-[2-[(3R)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 100666529
1-[2-[(3S)-1-[(2R)-morpholine-2-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 124619896
1-[2-[(3S)-1-[2-[[(2R)-oxolan-2-yl]methylamino]acetyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 124702502
1-[2-[(3R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]acetyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 124702530

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide (CID 110043385) is N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide is C=CCN/C(=N\CC(=O)N(C)C)N1CC(CCN2CCCC2=O)c2ccccc21.
What is the InChIKey of N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide?
The InChIKey is HMHPTFNHCUHENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-12-23-22(24-15-21(29)25(2)3)27-16-17(18-8-5-6-9-19(18)27)11-14-26-13-7-10-20(26)28/h4-6,8-9,17H,1,7,10-16H2,2-3H3,(H,23,24).
What are the key properties of N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide has a molecular weight of 397.52 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110043385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).