N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide

C26H32N2O5S — CID 4648307

IUPACN-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NC2CCCCCC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIInChI=1S/C26H32N2O5S/c1-32-23-17-19(13-14-25(29)27-21-10-5-3-4-6-11-21)18-24(26(23)33-2)34(30,31)28-16-15-20-9-7-8-12-22(20)28/h7-9,12-14,17-18,21H,3-6,10-11,15-16H2,1-2H3,(H,27,29)
InChIKeyQLYOSWXZGUWBSP-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.31
Rot. Bonds7

About N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide

N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide (PubChem CID 4648307) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide
PubChem CID4648307
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC NameN-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NC2CCCCCC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIInChI=1S/C26H32N2O5S/c1-32-23-17-19(13-14-25(29)27-21-10-5-3-4-6-11-21)18-24(26(23)33-2)34(30,31)28-16-15-20-9-7-8-12-22(20)28/h7-9,12-14,17-18,21H,3-6,10-11,15-16H2,1-2H3,(H,27,29)
InChIKeyQLYOSWXZGUWBSP-UHFFFAOYSA-N
XLogP4.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 3893951
(E)-N-cyclopropyl-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enamide
CID 17390889
(E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide
CID 2101004
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 2487069
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 2646231
N-cyclopentyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9214483
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 40834105
(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55700165
(E)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 26853958
3-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
CID 154235698
(E)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199
(E)-3-(3-amino-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 39390754

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide?
The IUPAC name of N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide (CID 4648307) is N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide?
The canonical SMILES for N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide is COc1cc(C=CC(=O)NC2CCCCCC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC.
What is the InChIKey of N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide?
The InChIKey is QLYOSWXZGUWBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-32-23-17-19(13-14-25(29)27-21-10-5-3-4-6-11-21)18-24(26(23)33-2)34(30,31)28-16-15-20-9-7-8-12-22(20)28/h7-9,12-14,17-18,21H,3-6,10-11,15-16H2,1-2H3,(H,27,29).
What are the key properties of N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide?
N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide has a molecular weight of 484.62 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide is sourced from PubChem (CID 4648307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).