(2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile

C32H17F3N6 — CID 165066940

IUPAC(2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(c2cc(C)cc(C)c2)=Nc2cc3c(cc21)N=C(c1cc(C)cc(C(F)(F)F)c1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C32H17F3N6/c1-16-6-17(2)8-19(7-16)30-28(26(14-36)38-4)22-12-25-23(13-24(22)40-30)29(27(15-37)39-5)31(41-25)20-9-18(3)10-21(11-20)32(33,34)35/h6-13H,1-3H3/b28-26-,29-27+
InChIKeySCVFVHIBWKIBQX-CMFFYZNBSA-N
MW542.52 g/mol
LogP8.21
Rot. Bonds2

About (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile (PubChem CID 165066940) has the molecular formula C32H17F3N6 and a molecular weight of 542.52 g/mol. Its IUPAC name is (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile
PubChem CID165066940
Molecular FormulaC32H17F3N6
Molecular Weight542.52 g/mol
Exact Mass542.15
IUPAC Name(2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(c2cc(C)cc(C)c2)=Nc2cc3c(cc21)N=C(c1cc(C)cc(C(F)(F)F)c1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C32H17F3N6/c1-16-6-17(2)8-19(7-16)30-28(26(14-36)38-4)22-12-25-23(13-24(22)40-30)29(27(15-37)39-5)31(41-25)20-9-18(3)10-21(11-20)32(33,34)35/h6-13H,1-3H3/b28-26-,29-27+
InChIKeySCVFVHIBWKIBQX-CMFFYZNBSA-N
XLogP8.21
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[2,1-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 161086357
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 158868049
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 157329307
(2E)-2-[(25Z)-25-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]-2-isocyanoacetonitrile
CID 58518195
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159206935
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 159118453
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518215
(2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile
CID 158136083
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
CID 58013021
2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
CID 58922089
(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
CID 59194421

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile (CID 165066940) is (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C(c2cc(C)cc(C)c2)=Nc2cc3c(cc21)N=C(c1cc(C)cc(C(F)(F)F)c1)/C3=C(\C#N)[N+]#[C-].
What is the InChIKey of (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile?
The InChIKey is SCVFVHIBWKIBQX-CMFFYZNBSA-N. The full InChI is InChI=1S/C32H17F3N6/c1-16-6-17(2)8-19(7-16)30-28(26(14-36)38-4)22-12-25-23(13-24(22)40-30)29(27(15-37)39-5)31(41-25)20-9-18(3)10-21(11-20)32(33,34)35/h6-13H,1-3H3/b28-26-,29-27+.
What are the key properties of (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile has a molecular weight of 542.52 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 165066940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).