3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide

C23H30N4O3S — CID 85154128

IUPAC3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
SMILESCN(C)CCCc1c(C=C2C(=O)Nc3ccc(S(N)(=O)=O)cc32)[nH]c2c1CCCCC2
InChIInChI=1S/C23H30N4O3S/c1-27(2)12-6-8-17-16-7-4-3-5-9-20(16)25-22(17)14-19-18-13-15(31(24,29)30)10-11-21(18)26-23(19)28/h10-11,13-14,25H,3-9,12H2,1-2H3,(H,26,28)(H2,24,29,30)
InChIKeyYCQQAWOCWADIAN-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.92
Rot. Bonds6

About 3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide

3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide (PubChem CID 85154128) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
PubChem CID85154128
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
SMILESCN(C)CCCc1c(C=C2C(=O)Nc3ccc(S(N)(=O)=O)cc32)[nH]c2c1CCCCC2
InChIInChI=1S/C23H30N4O3S/c1-27(2)12-6-8-17-16-7-4-3-5-9-20(16)25-22(17)14-19-18-13-15(31(24,29)30)10-11-21(18)26-23(19)28/h10-11,13-14,25H,3-9,12H2,1-2H3,(H,26,28)(H2,24,29,30)
InChIKeyYCQQAWOCWADIAN-UHFFFAOYSA-N
XLogP2.92
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide with MolForge

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Related Compounds

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
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
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-[(4-ethyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 57269263
3-[[3-(3-morpholin-4-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-5-phenyl-1H-indol-2-one
CID 72651848
(3E)-3-[(3,4-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 94468994
3-[(3-methyl-4,5,6,7-tetrahydro-1H-inden-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 57044028
3-[2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
CID 72651795
5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57256229
3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one
CID 157441743

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of 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) is 3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide is CN(C)CCCc1c(C=C2C(=O)Nc3ccc(S(N)(=O)=O)cc32)[nH]c2c1CCCCC2.
What is the InChIKey of 3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is YCQQAWOCWADIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-27(2)12-6-8-17-16-7-4-3-5-9-20(16)25-22(17)14-19-18-13-15(31(24,29)30)10-11-21(18)26-23(19)28/h10-11,13-14,25H,3-9,12H2,1-2H3,(H,26,28)(H2,24,29,30).
What are the key properties of 3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide?
3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 442.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 85154128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).