[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate

C22H27N3O3 — CID 7497567

IUPAC[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21
InChIInChI=1S/C22H27N3O3/c1-16(26)28-15-22(27)23-14-21(18-8-10-19(11-9-18)24(2)3)25-13-12-17-6-4-5-7-20(17)25/h4-11,21H,12-15H2,1-3H3,(H,23,27)/t21-/m1/s1
InChIKeyKMVQDHFGCREUPK-OAQYLSRUSA-N
MW381.48 g/mol
LogP2.54
Rot. Bonds7

About [2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate

[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate (PubChem CID 7497567) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate
PubChem CID7497567
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21
InChIInChI=1S/C22H27N3O3/c1-16(26)28-15-22(27)23-14-21(18-8-10-19(11-9-18)24(2)3)25-13-12-17-6-4-5-7-20(17)25/h4-11,21H,12-15H2,1-3H3,(H,23,27)/t21-/m1/s1
InChIKeyKMVQDHFGCREUPK-OAQYLSRUSA-N
XLogP2.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(3-methylphenoxy)acetamide
CID 7497577
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylpropanamide
CID 7497558
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-phenyloxamide
CID 18583742
1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 7497585
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-propan-2-yloxamide
CID 7645478
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(1-phenylethyl)oxamide
CID 43996860
4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 20962669
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide
CID 7497560
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]methanesulfonamide
CID 7498440
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]ethanesulfonamide
CID 20962713
1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea
CID 43956439
N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(furan-2-ylmethyl)oxamide
CID 43996831

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate (CID 7497567) is [2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21.
What is the InChIKey of [2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate?
The InChIKey is KMVQDHFGCREUPK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(26)28-15-22(27)23-14-21(18-8-10-19(11-9-18)24(2)3)25-13-12-17-6-4-5-7-20(17)25/h4-11,21H,12-15H2,1-3H3,(H,23,27)/t21-/m1/s1.
What are the key properties of [2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate?
[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate has a molecular weight of 381.48 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 7497567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).