(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile

C23H22N2O4 — CID 47046251

IUPAC(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCOc1ccc2[nH]cc(C(=O)/C(C#N)=C\c3cccc(OC)c3OC(C)C)c2c1
InChIInChI=1S/C23H22N2O4/c1-14(2)29-23-15(6-5-7-21(23)28-4)10-16(12-24)22(26)19-13-25-20-9-8-17(27-3)11-18(19)20/h5-11,13-14,25H,1-4H3/b16-10-
InChIKeyRIALYTADGXNPNJ-YBEGLDIGSA-N
MW390.44 g/mol
LogP4.76
Rot. Bonds7

About (Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile

(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile (PubChem CID 47046251) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
PubChem CID47046251
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCOc1ccc2[nH]cc(C(=O)/C(C#N)=C\c3cccc(OC)c3OC(C)C)c2c1
InChIInChI=1S/C23H22N2O4/c1-14(2)29-23-15(6-5-7-21(23)28-4)10-16(12-24)22(26)19-13-25-20-9-8-17(27-3)11-18(19)20/h5-11,13-14,25H,1-4H3/b16-10-
InChIKeyRIALYTADGXNPNJ-YBEGLDIGSA-N
XLogP4.76
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.76
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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Related Compounds

3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 74273782
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046452
prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate
CID 7972797
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 60527561
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 47005679
phenyl-(5-propan-2-yloxy-1H-indol-3-yl)methanone
CID 80649114
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99913754
1-(2,5-dimethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822632
2-oxo-2-(5-propan-2-yloxy-1H-indol-3-yl)acetic acid
CID 80502669

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile (CID 47046251) is (Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile is COc1ccc2[nH]cc(C(=O)/C(C#N)=C\c3cccc(OC)c3OC(C)C)c2c1.
What is the InChIKey of (Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile?
The InChIKey is RIALYTADGXNPNJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14(2)29-23-15(6-5-7-21(23)28-4)10-16(12-24)22(26)19-13-25-20-9-8-17(27-3)11-18(19)20/h5-11,13-14,25H,1-4H3/b16-10-.
What are the key properties of (Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile?
(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile has a molecular weight of 390.44 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 47046251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).