2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate

C31H29NO6 — CID 174462963

IUPAC2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
SMILESCOc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(C(=O)OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C31H29NO6/c1-31(2,3)30(35)38-29(34)20-12-10-19(11-13-20)26(33)15-14-22-16-23(28(37-5)18-27(22)36-4)25-17-21-8-6-7-9-24(21)32-25/h6-18,32H,1-5H3/b15-14+
InChIKeySNPBIXJDIUGAQX-CCEZHUSRSA-N
MW511.57 g/mol
LogP6.48
Rot. Bonds7

About 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate

2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate (PubChem CID 174462963) has the molecular formula C31H29NO6 and a molecular weight of 511.57 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
PubChem CID174462963
Molecular FormulaC31H29NO6
Molecular Weight511.57 g/mol
Exact Mass511.20
IUPAC Name2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
SMILESCOc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(C(=O)OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C31H29NO6/c1-31(2,3)30(35)38-29(34)20-12-10-19(11-13-20)26(33)15-14-22-16-23(28(37-5)18-27(22)36-4)25-17-21-8-6-7-9-24(21)32-25/h6-18,32H,1-5H3/b15-14+
InChIKeySNPBIXJDIUGAQX-CCEZHUSRSA-N
XLogP6.48
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate with MolForge

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Related Compounds

N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide
CID 11191334
CID 172861322
CID 172861322
(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate
CID 58800224
(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate
CID 58800222
CID 69490416
CID 69490416
4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid
CID 10173610
4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
CID 10322199
4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid
CID 21041613
3-[3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 135339943
(E)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11199403
2-(2,5-dimethoxyphenyl)-1H-indole
CID 4714964
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate?
The IUPAC name of 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate (CID 174462963) is 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate.
What is the SMILES notation for 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate?
The canonical SMILES for 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate is COc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(C(=O)OC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate?
The InChIKey is SNPBIXJDIUGAQX-CCEZHUSRSA-N. The full InChI is InChI=1S/C31H29NO6/c1-31(2,3)30(35)38-29(34)20-12-10-19(11-13-20)26(33)15-14-22-16-23(28(37-5)18-27(22)36-4)25-17-21-8-6-7-9-24(21)32-25/h6-18,32H,1-5H3/b15-14+.
What are the key properties of 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate?
2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate has a molecular weight of 511.57 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate is sourced from PubChem (CID 174462963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).