(E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C27H27N3O5 — CID 6061686

IUPAC(E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C27H27N3O5/c1-3-34-24-15-19(8-9-23(24)35-17-25(31)30-10-12-33-13-11-30)14-20(16-28)27(32)26-18(2)29-22-7-5-4-6-21(22)26/h4-9,14-15,29H,3,10-13,17H2,1-2H3/b20-14+
InChIKeyBCJMHVPIHYFSLQ-XSFVSMFZSA-N
MW473.53 g/mol
LogP3.90
Rot. Bonds8

About (E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 6061686) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID6061686
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C27H27N3O5/c1-3-34-24-15-19(8-9-23(24)35-17-25(31)30-10-12-33-13-11-30)14-20(16-28)27(32)26-18(2)29-22-7-5-4-6-21(22)26/h4-9,14-15,29H,3,10-13,17H2,1-2H3/b20-14+
InChIKeyBCJMHVPIHYFSLQ-XSFVSMFZSA-N
XLogP3.90
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4538642
(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423
(E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 6049053
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7481269
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3902050
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126025111
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3279362
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7912468
(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7971389
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6213625

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 6061686) is (E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is CCOc1cc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of (E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is BCJMHVPIHYFSLQ-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-3-34-24-15-19(8-9-23(24)35-17-25(31)30-10-12-33-13-11-30)14-20(16-28)27(32)26-18(2)29-22-7-5-4-6-21(22)26/h4-9,14-15,29H,3,10-13,17H2,1-2H3/b20-14+.
What are the key properties of (E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
(E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 473.53 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 6061686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).