N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide

C31H34N4O2S — CID 59042739

IUPACN-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide
SMILESCCCCN1/C(=C/C=C/C=C(C#N)/C(=C(/C)C#N)c2ccc(NS(C)(=O)=O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C31H34N4O2S/c1-6-7-20-35-28-14-10-9-13-27(28)31(3,4)29(35)15-11-8-12-25(22-33)30(23(2)21-32)24-16-18-26(19-17-24)34-38(5,36)37/h8-19,34H,6-7,20H2,1-5H3/b11-8+,25-12+,29-15+,30-23-
InChIKeyCSIVYAYNZSALIK-CQGXRICASA-N
MW526.71 g/mol
LogP6.84
Rot. Bonds9

About N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide

N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide (PubChem CID 59042739) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide
PubChem CID59042739
Molecular FormulaC31H34N4O2S
Molecular Weight526.71 g/mol
Exact Mass526.24
IUPAC NameN-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide
SMILESCCCCN1/C(=C/C=C/C=C(C#N)/C(=C(/C)C#N)c2ccc(NS(C)(=O)=O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C31H34N4O2S/c1-6-7-20-35-28-14-10-9-13-27(28)31(3,4)29(35)15-11-8-12-25(22-33)30(23(2)21-32)24-16-18-26(19-17-24)34-38(5,36)37/h8-19,34H,6-7,20H2,1-5H3/b11-8+,25-12+,29-15+,30-23-
InChIKeyCSIVYAYNZSALIK-CQGXRICASA-N
XLogP6.84
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile
CID 59042749
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
N-[4-[(3E,5E,7E)-1,1,3-tricyano-7-[5-(methanesulfonamido)-3-methyl-1,3-benzoxazol-2-ylidene]hepta-1,3,5-trien-2-yl]phenyl]methanesulfonamide
CID 18724844
2-[4-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)-1-cyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 177470554
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid
CID 123419086
3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 58625612
3-[2-[(E,3E)-3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 142174987
4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 11628898
6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[3-(nonylamino)propyl]hexanamide
CID 159889762

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide (CID 59042739) is N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide is CCCCN1/C(=C/C=C/C=C(C#N)/C(=C(/C)C#N)c2ccc(NS(C)(=O)=O)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide?
The InChIKey is CSIVYAYNZSALIK-CQGXRICASA-N. The full InChI is InChI=1S/C31H34N4O2S/c1-6-7-20-35-28-14-10-9-13-27(28)31(3,4)29(35)15-11-8-12-25(22-33)30(23(2)21-32)24-16-18-26(19-17-24)34-38(5,36)37/h8-19,34H,6-7,20H2,1-5H3/b11-8+,25-12+,29-15+,30-23-.
What are the key properties of N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide?
N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide has a molecular weight of 526.71 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2Z,4Z,6E,8E)-8-(1-butyl-3,3-dimethylindol-2-ylidene)-2,4-dicyanoocta-2,4,6-trien-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59042739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).