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

C31H39N3OS — CID 95559582

IUPAC(3S)-3-[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/t31-/m0/s1
InChIKeyNMMQSDBRVOUTAI-HKBQPEDESA-N
MW501.74 g/mol
LogP6.60
Rot. Bonds12

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

(3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one (PubChem CID 95559582) has the molecular formula C31H39N3OS and a molecular weight of 501.74 g/mol. Its IUPAC name is (3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one
PubChem CID95559582
Molecular FormulaC31H39N3OS
Molecular Weight501.74 g/mol
Exact Mass501.28
IUPAC Name(3S)-3-[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/t31-/m0/s1
InChIKeyNMMQSDBRVOUTAI-HKBQPEDESA-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

Analyze (3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one
CID 117065891
(3R)-1-[benzyl(methyl)amino]-3-phenyl-3-(2-pyrrolidin-1-ylethyl)indol-2-one
CID 97356417
3-(2-aminoethyl)-1-(dimethylamino)-3-phenylindol-2-one
CID 28933
(3S)-3-[2-(diethylamino)ethyl]-3-phenyl-1-benzofuran-2-one
CID 66584151
3-[2-(diethylamino)ethyl]-3-phenyl-1-benzofuran-2-one;hydrochloride
CID 70683055
(3S)-1-(dimethylamino)-3-phenyl-3-(2-piperidin-1-ylethyl)indol-2-one
CID 97356398
(3R)-1-(dimethylamino)-3-phenyl-3-(2-piperidin-1-ylethyl)indol-2-one
CID 97356397
(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate
CID 135035463
(2-propylsulfanylphenyl)methanamine
CID 43528783
1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 14414
(3S)-1-[methyl-[(2-methylphenyl)methyl]amino]-3-phenyl-3H-indol-2-one
CID 98176184
1-methoxy-3,3-diphenylindol-2-one
CID 156782915

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one?
The IUPAC name of (3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one (CID 95559582) is (3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one.
What is the SMILES notation for (3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one?
The canonical SMILES for (3S)-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 (3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one?
The InChIKey is NMMQSDBRVOUTAI-HKBQPEDESA-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/t31-/m0/s1.
What are the key properties of (3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one?
(3S)-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 (3S)-3-[2-(diethylamino)ethyl]-1-[methyl-[(2-propylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one is sourced from PubChem (CID 95559582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).