3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one

C31H39N3OS — CID 117065891

IUPAC3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one
SMILESCCCSc1ccccc1CN(C)N1C(=O)C(CCN(CC)CC)(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H39N3OS/c1-5-23-36-29-20-14-11-15-25(29)24-32(4)34-28-19-13-12-18-27(28)31(30(34)35,21-22-33(6-2)7-3)26-16-9-8-10-17-26/h8-20H,5-7,21-24H2,1-4H3
InChIKeyNMMQSDBRVOUTAI-UHFFFAOYSA-N
MW501.74 g/mol
LogP6.60
Rot. Bonds12

About 3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one

3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one (PubChem CID 117065891) has the molecular formula C31H39N3OS and a molecular weight of 501.74 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one
PubChem CID117065891
Molecular FormulaC31H39N3OS
Molecular Weight501.74 g/mol
Exact Mass501.28
IUPAC Name3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one
SMILESCCCSc1ccccc1CN(C)N1C(=O)C(CCN(CC)CC)(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H39N3OS/c1-5-23-36-29-20-14-11-15-25(29)24-32(4)34-28-19-13-12-18-27(28)31(30(34)35,21-22-33(6-2)7-3)26-16-9-8-10-17-26/h8-20H,5-7,21-24H2,1-4H3
InChIKeyNMMQSDBRVOUTAI-UHFFFAOYSA-N
XLogP6.60
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.74
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-Dimethylamino-phenyl)-acetyl]-4,4-diphenyl-hexahydro-thiopyrano[3,4-c]pyrrol-7-one
CID 44287606
2-Indolinone, 3-(3-(dimethylamino)propyl)-1-((o-fluorobenzyl)methylamino)-3-phenyl-
CID 36442
2-Indolinone, 3-(3-(dimethylamino)propyl)-1-(methyl(o-methylbenzyl)amino)-3-phenyl-
CID 36443
2-Indolinone, 3-(2-(diethylamino)ethyl)-1-(methyl(p-(methylthio)benzyl)amino)-3-phenyl-
CID 36451
3-(3-(Dimethylamino)propyl)-1-(methyl-2-thenylamino)-3-phenyl-2-indolinone
CID 36454
2-Indolinone, 1-(benzylmethylamino)-3-(3-(diethylamino)propyl)-3-phenyl-
CID 36491
1-(Benzylmethylamino)-3-phenyl-3-(3-(1-pyrrolidinyl)propyl)-2-indolinone
CID 36492
1-(Benzylmethylamino)-3-(3-(3-methylpiperidino)propyl)-3-phenyl-2-indolinone
CID 36493
2-Indolinone, 3-(2-(dimethylamino)ethyl)-1-(methylphenethylamino)-3-phenyl-, monohydrochloride
CID 36494
3-(2-(Diethylamino)ethyl)-1-(methylphenethylamino)-3-phenyl-2-indolinone
CID 36496
2-Indolinone, 3-(3-(dimethylamino)propyl)-1-(methylphenethylamino)-3-phenyl-, monohydrochloride
CID 36497
2-Indolinone, 1-(benzylethylamino)-3-(3-(dimethylamino)propyl)-3-phenyl-, monohydrochloride
CID 36499

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one?
The IUPAC name of 3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one (CID 117065891) is 3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one is CCCSc1ccccc1CN(C)N1C(=O)C(CCN(CC)CC)(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one?
The InChIKey is NMMQSDBRVOUTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3OS/c1-5-23-36-29-20-14-11-15-25(29)24-32(4)34-28-19-13-12-18-27(28)31(30(34)35,21-22-33(6-2)7-3)26-16-9-8-10-17-26/h8-20H,5-7,21-24H2,1-4H3.
What are the key properties of 3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one?
3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one has a molecular weight of 501.74 g/mol, XLogP of 6.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one is sourced from PubChem (CID 117065891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).