3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide

C24H32N4O4S — CID 74974296

IUPAC3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide
SMILESCN(C)CCCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)NCCO)cc32)[nH]c2c1CCCC2
InChIInChI=1S/C24H32N4O4S/c1-28(2)12-5-7-18-17-6-3-4-8-21(17)26-23(18)15-20-19-14-16(33(31,32)25-11-13-29)9-10-22(19)27-24(20)30/h9-10,14-15,25-26,29H,3-8,11-13H2,1-2H3,(H,27,30)
InChIKeyNOVUFFYXZSBTLO-UHFFFAOYSA-N
MW472.61 g/mol
LogP2.15
Rot. Bonds9

About 3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide

3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide (PubChem CID 74974296) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide
PubChem CID74974296
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide
SMILESCN(C)CCCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)NCCO)cc32)[nH]c2c1CCCC2
InChIInChI=1S/C24H32N4O4S/c1-28(2)12-5-7-18-17-6-3-4-8-21(17)26-23(18)15-20-19-14-16(33(31,32)25-11-13-29)9-10-22(19)27-24(20)30/h9-10,14-15,25-26,29H,3-8,11-13H2,1-2H3,(H,27,30)
InChIKeyNOVUFFYXZSBTLO-UHFFFAOYSA-N
XLogP2.15
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 85154128
N-(2-hydroxyethyl)-3-[[3-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 74058369
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
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
N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide
CID 46913878
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789962
3-[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
CID 5329163
5-ethyl-3-[(3-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57029849
3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
CID 72651795
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
5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57256229

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of 3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide (CID 74974296) is 3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide is CN(C)CCCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)NCCO)cc32)[nH]c2c1CCCC2.
What is the InChIKey of 3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is NOVUFFYXZSBTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-28(2)12-5-7-18-17-6-3-4-8-21(17)26-23(18)15-20-19-14-16(33(31,32)25-11-13-29)9-10-22(19)27-24(20)30/h9-10,14-15,25-26,29H,3-8,11-13H2,1-2H3,(H,27,30).
What are the key properties of 3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide?
3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 472.61 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 74974296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).