2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole

C27H21ClN2 — CID 167029205

IUPAC2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole
SMILESC=C/C=C\c1c(C)c2cc(-n3cc(Cl)c4ccccc43)ccc2n1-c1ccccc1
InChIInChI=1S/C27H21ClN2/c1-3-4-13-25-19(2)23-17-21(29-18-24(28)22-12-8-9-14-26(22)29)15-16-27(23)30(25)20-10-6-5-7-11-20/h3-18H,1H2,2H3/b13-4-
InChIKeyBTHBOPJZBDBPLU-PQMHYQBVSA-N
MW408.93 g/mol
LogP7.74
Rot. Bonds4

About 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole

2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole (PubChem CID 167029205) has the molecular formula C27H21ClN2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole
PubChem CID167029205
Molecular FormulaC27H21ClN2
Molecular Weight408.93 g/mol
Exact Mass408.14
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole
SMILESC=C/C=C\c1c(C)c2cc(-n3cc(Cl)c4ccccc43)ccc2n1-c1ccccc1
InChIInChI=1S/C27H21ClN2/c1-3-4-13-25-19(2)23-17-21(29-18-24(28)22-12-8-9-14-26(22)29)15-16-27(23)30(25)20-10-6-5-7-11-20/h3-18H,1H2,2H3/b13-4-
InChIKeyBTHBOPJZBDBPLU-PQMHYQBVSA-N
XLogP7.74
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole 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

3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
CID 139481669
9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole
CID 89334592
2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]methyl]phenyl]methyl]phenyl]-3-methylindole;(3Z)-penta-1,3-diene
CID 143301073
9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole
CID 167161151
N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 138467856
2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole
CID 167237236
3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90352520
8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole
CID 166718852
3-methyl-1,5-diphenyl-2-[(Z)-prop-1-enyl]indole
CID 139299207
9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(3Z)-penta-1,3-diene
CID 144919850
3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole
CID 142521171
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole (CID 167029205) is 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole is C=C/C=C\c1c(C)c2cc(-n3cc(Cl)c4ccccc43)ccc2n1-c1ccccc1.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole?
The InChIKey is BTHBOPJZBDBPLU-PQMHYQBVSA-N. The full InChI is InChI=1S/C27H21ClN2/c1-3-4-13-25-19(2)23-17-21(29-18-24(28)22-12-8-9-14-26(22)29)15-16-27(23)30(25)20-10-6-5-7-11-20/h3-18H,1H2,2H3/b13-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole?
2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole has a molecular weight of 408.93 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-5-(3-chloroindol-1-yl)-3-methyl-1-phenylindole is sourced from PubChem (CID 167029205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).