(3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one

C34H42N4O3S — CID 58779641

IUPAC(3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one
SMILESCCN(CC)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1CCC(C)(C)C2
InChIInChI=1S/C34H42N4O3S/c1-5-37(6-2)18-9-11-25-26-15-17-34(3,4)22-31(26)35-30(25)21-28-27-20-24(13-14-29(27)36-33(28)39)42(40,41)38-19-16-23-10-7-8-12-32(23)38/h7-8,10,12-14,20-21,35H,5-6,9,11,15-19,22H2,1-4H3,(H,36,39)/b28-21-
InChIKeyCTDLFEZOHFUVFM-HFTWOUSFSA-N
MW586.80 g/mol
LogP6.05
Rot. Bonds9

About (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one

(3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one (PubChem CID 58779641) has the molecular formula C34H42N4O3S and a molecular weight of 586.80 g/mol. Its IUPAC name is (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one
PubChem CID58779641
Molecular FormulaC34H42N4O3S
Molecular Weight586.80 g/mol
Exact Mass586.30
IUPAC Name(3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one
SMILESCCN(CC)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1CCC(C)(C)C2
InChIInChI=1S/C34H42N4O3S/c1-5-37(6-2)18-9-11-25-26-15-17-34(3,4)22-31(26)35-30(25)21-28-27-20-24(13-14-29(27)36-33(28)39)42(40,41)38-19-16-23-10-7-8-12-32(23)38/h7-8,10,12-14,20-21,35H,5-6,9,11,15-19,22H2,1-4H3,(H,36,39)/b28-21-
InChIKeyCTDLFEZOHFUVFM-HFTWOUSFSA-N
XLogP6.05
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanamide
CID 68789646
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 58779645
ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate
CID 58779590
3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 173111423
(3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 58779598
5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-(3-hydroxypropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72651797
2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid
CID 85155105
5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid
CID 87072310
3-[[3-(2-hydroxyethyl)-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(5-methoxy-2,3-dihydroindol-1-yl)sulfonyl]-1H-indol-2-one
CID 85071387
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
CID 72651806
3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide
CID 68789497
1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea
CID 17139329

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one (CID 58779641) is (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one is CCN(CC)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1CCC(C)(C)C2.
What is the InChIKey of (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one?
The InChIKey is CTDLFEZOHFUVFM-HFTWOUSFSA-N. The full InChI is InChI=1S/C34H42N4O3S/c1-5-37(6-2)18-9-11-25-26-15-17-34(3,4)22-31(26)35-30(25)21-28-27-20-24(13-14-29(27)36-33(28)39)42(40,41)38-19-16-23-10-7-8-12-32(23)38/h7-8,10,12-14,20-21,35H,5-6,9,11,15-19,22H2,1-4H3,(H,36,39)/b28-21-.
What are the key properties of (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one?
(3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one has a molecular weight of 586.80 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one is sourced from PubChem (CID 58779641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).