2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide

C31H43N5O3 — CID 51037560

IUPAC2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide
SMILESCN(C)CCC(=O)NC1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CC5=O)CCC4)ccc2C(N)=O)CC1
InChIInChI=1S/C31H43N5O3/c1-31(2)17-26-29(27(37)18-31)23-6-5-7-25(23)36(26)21-12-13-22(30(32)39)24(16-21)33-19-8-10-20(11-9-19)34-28(38)14-15-35(3)4/h12-13,16,19-20,33H,5-11,14-15,17-18H2,1-4H3,(H2,32,39)(H,34,38)
InChIKeyXVVCDDNYFMRRLL-UHFFFAOYSA-N
MW533.72 g/mol
LogP4.01
Rot. Bonds8

About 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide

2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide (PubChem CID 51037560) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide
PubChem CID51037560
Molecular FormulaC31H43N5O3
Molecular Weight533.72 g/mol
Exact Mass533.34
IUPAC Name2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide
SMILESCN(C)CCC(=O)NC1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CC5=O)CCC4)ccc2C(N)=O)CC1
InChIInChI=1S/C31H43N5O3/c1-31(2)17-26-29(27(37)18-31)23-6-5-7-25(23)36(26)21-12-13-22(30(32)39)24(16-21)33-19-8-10-20(11-9-19)34-28(38)14-15-35(3)4/h12-13,16,19-20,33H,5-11,14-15,17-18H2,1-4H3,(H2,32,39)(H,34,38)
InChIKeyXVVCDDNYFMRRLL-UHFFFAOYSA-N
XLogP4.01
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 154242873
4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
CID 87286388
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate
CID 66952698
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 11854436
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxocyclohexyl)amino]benzamide
CID 66952949
[4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate
CID 118518432
4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide
CID 91523991
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952622
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
CID 24821143
2-[2-(dimethylamino)ethylamino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952851

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide?
The IUPAC name of 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide (CID 51037560) is 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide is CN(C)CCC(=O)NC1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CC5=O)CCC4)ccc2C(N)=O)CC1.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide?
The InChIKey is XVVCDDNYFMRRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-31(2)17-26-29(27(37)18-31)23-6-5-7-25(23)36(26)21-12-13-22(30(32)39)24(16-21)33-19-8-10-20(11-9-19)34-28(38)14-15-35(3)4/h12-13,16,19-20,33H,5-11,14-15,17-18H2,1-4H3,(H2,32,39)(H,34,38).
What are the key properties of 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide?
2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide has a molecular weight of 533.72 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide is sourced from PubChem (CID 51037560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).