4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide

C27H33N3O4S — CID 159774959

IUPAC4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide
SMILESCc1ccc(C(=O)/N=C2\Cc3ccc(C)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.O=S=O
InChIInChI=1S/C27H33N3O2.O2S/c1-17(2)28-26(31)21-11-13-23(14-12-21)30-24-15-19(4)7-10-22(24)16-25(30)29-27(32)20-8-5-18(3)6-9-20;1-3-2/h5-10,15,17,21,23H,11-14,16H2,1-4H3,(H,28,31);/b29-25+;
InChIKeyNGPQIUALFPHWII-DPWCPDSHSA-N
MW495.65 g/mol
LogP4.32
Rot. Bonds4

About 4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide

4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide (PubChem CID 159774959) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide.

Molecular Properties

Compound Name4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide
PubChem CID159774959
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide
SMILESCc1ccc(C(=O)/N=C2\Cc3ccc(C)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.O=S=O
InChIInChI=1S/C27H33N3O2.O2S/c1-17(2)28-26(31)21-11-13-23(14-12-21)30-24-15-19(4)7-10-22(24)16-25(30)29-27(32)20-8-5-18(3)6-9-20;1-3-2/h5-10,15,17,21,23H,11-14,16H2,1-4H3,(H,28,31);/b29-25+;
InChIKeyNGPQIUALFPHWII-DPWCPDSHSA-N
XLogP4.32
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;bis(N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-4-methylbenzamide);4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-propoxy-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;sulfur dioxide
CID 158019437
bis(N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-4-methylbenzamide);4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-propoxy-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 158687749
4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 159891757
N-[6-[[4-(aminomethyl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]piperidine-4-carboxamide;1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]piperidine-2-carboxylic acid;1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]piperidine-4-carboxylic acid;2-[1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]piperidin-4-yl]acetic acid
CID 159281118
4-(methylamino)-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 147187547
3-chloro-4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 160754909
N-[6-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 159174536
3-cyano-5-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 148616023
3-methylsulfonyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 153197500
N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethoxy)benzamide
CID 160901726
N-[1-(1-adamantyl)-6-(hydroxymethyl)-3H-indol-2-ylidene]-3-(prop-2-enylsulfamoyl)benzamide;N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;N-[6-ethyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-hydroxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;sulfur dioxide
CID 158597250
1-N-(2-methoxy-5-methylphenyl)-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144583

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide?
The IUPAC name of 4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide (CID 159774959) is 4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide.
What is the SMILES notation for 4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide?
The canonical SMILES for 4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide is Cc1ccc(C(=O)/N=C2\Cc3ccc(C)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.O=S=O.
What is the InChIKey of 4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide?
The InChIKey is NGPQIUALFPHWII-DPWCPDSHSA-N. The full InChI is InChI=1S/C27H33N3O2.O2S/c1-17(2)28-26(31)21-11-13-23(14-12-21)30-24-15-19(4)7-10-22(24)16-25(30)29-27(32)20-8-5-18(3)6-9-20;1-3-2/h5-10,15,17,21,23H,11-14,16H2,1-4H3,(H,28,31);/b29-25+;.
What are the key properties of 4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide?
4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide has a molecular weight of 495.65 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;sulfur dioxide is sourced from PubChem (CID 159774959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).