(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C27H29N3O3 — CID 6510868

IUPAC(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)NCC3CCCO3)c3ccccc32)c1
InChIInChI=1S/C27H29N3O3/c1-19-9-10-20(2)26(14-19)33-13-11-30-18-22(24-7-3-4-8-25(24)30)15-21(16-28)27(31)29-17-23-6-5-12-32-23/h3-4,7-10,14-15,18,23H,5-6,11-13,17H2,1-2H3,(H,29,31)/b21-15+
InChIKeyKIWJGDMDRPTPRV-RCCKNPSSSA-N
MW443.55 g/mol
LogP4.54
Rot. Bonds8

About (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 6510868) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID6510868
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)NCC3CCCO3)c3ccccc32)c1
InChIInChI=1S/C27H29N3O3/c1-19-9-10-20(2)26(14-19)33-13-11-30-18-22(24-7-3-4-8-25(24)30)15-21(16-28)27(31)29-17-23-6-5-12-32-23/h3-4,7-10,14-15,18,23H,5-6,11-13,17H2,1-2H3,(H,29,31)/b21-15+
InChIKeyKIWJGDMDRPTPRV-RCCKNPSSSA-N
XLogP4.54
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 6510868) is (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is Cc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)NCC3CCCO3)c3ccccc32)c1.
What is the InChIKey of (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is KIWJGDMDRPTPRV-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-9-10-20(2)26(14-19)33-13-11-30-18-22(24-7-3-4-8-25(24)30)15-21(16-28)27(31)29-17-23-6-5-12-32-23/h3-4,7-10,14-15,18,23H,5-6,11-13,17H2,1-2H3,(H,29,31)/b21-15+.
What are the key properties of (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 443.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6510868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).