(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile

C28H20ClN3O2 — CID 118715285

IUPAC(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCOc1ccc2c(C(=O)/C(C#N)=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c[nH]c2c1
InChIInChI=1S/C28H20ClN3O2/c1-34-22-10-11-24-25(15-31-26(24)13-22)28(33)19(14-30)12-20-17-32(27-5-3-2-4-23(20)27)16-18-6-8-21(29)9-7-18/h2-13,15,17,31H,16H2,1H3/b19-12+
InChIKeyYZPQVDKDYHOMGO-XDHOZWIPSA-N
MW465.94 g/mol
LogP6.62
Rot. Bonds6

About (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 118715285) has the molecular formula C28H20ClN3O2 and a molecular weight of 465.94 g/mol. Its IUPAC name is (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID118715285
Molecular FormulaC28H20ClN3O2
Molecular Weight465.94 g/mol
Exact Mass465.12
IUPAC Name(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCOc1ccc2c(C(=O)/C(C#N)=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c[nH]c2c1
InChIInChI=1S/C28H20ClN3O2/c1-34-22-10-11-24-25(15-31-26(24)13-22)28(33)19(14-30)12-20-17-32(27-5-3-2-4-23(20)27)16-18-6-8-21(29)9-7-18/h2-13,15,17,31H,16H2,1H3/b19-12+
InChIKeyYZPQVDKDYHOMGO-XDHOZWIPSA-N
XLogP6.62
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile (CID 118715285) is (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile is COc1ccc2c(C(=O)/C(C#N)=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c[nH]c2c1.
What is the InChIKey of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is YZPQVDKDYHOMGO-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H20ClN3O2/c1-34-22-10-11-24-25(15-31-26(24)13-22)28(33)19(14-30)12-20-17-32(27-5-3-2-4-23(20)27)16-18-6-8-21(29)9-7-18/h2-13,15,17,31H,16H2,1H3/b19-12+.
What are the key properties of (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile?
(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 465.94 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 118715285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).