(E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

C32H29Cl3N4O5 — CID 130307185

IUPAC(E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
SMILESC=CC(=O)N1CCC(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)(N(C)C)CC1
InChIInChI=1S/C32H29Cl3N4O5/c1-5-24(40)38-13-11-32(12-14-38,37(3)4)30-28(29(36-44-30)27-21(34)15-20(33)16-22(27)35)31(43)39-17-18(2)26-19(9-10-25(41)42)7-6-8-23(26)39/h5-10,15-17H,1,11-14H2,2-4H3,(H,41,42)/b10-9+
InChIKeyYHMDYZDSIMKOGF-MDZDMXLPSA-N
MW655.97 g/mol
LogP6.92
Rot. Bonds7

About (E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

(E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 130307185) has the molecular formula C32H29Cl3N4O5 and a molecular weight of 655.97 g/mol. Its IUPAC name is (E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
PubChem CID130307185
Molecular FormulaC32H29Cl3N4O5
Molecular Weight655.97 g/mol
Exact Mass654.12
IUPAC Name(E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
SMILESC=CC(=O)N1CCC(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)(N(C)C)CC1
InChIInChI=1S/C32H29Cl3N4O5/c1-5-24(40)38-13-11-32(12-14-38,37(3)4)30-28(29(36-44-30)27-21(34)15-20(33)16-22(27)35)31(43)39-17-18(2)26-19(9-10-25(41)42)7-6-8-23(26)39/h5-10,15-17H,1,11-14H2,2-4H3,(H,41,42)/b10-9+
InChIKeyYHMDYZDSIMKOGF-MDZDMXLPSA-N
XLogP6.92
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.97
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 130307185) is (E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is C=CC(=O)N1CCC(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)(N(C)C)CC1.
What is the InChIKey of (E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?
The InChIKey is YHMDYZDSIMKOGF-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H29Cl3N4O5/c1-5-24(40)38-13-11-32(12-14-38,37(3)4)30-28(29(36-44-30)27-21(34)15-20(33)16-22(27)35)31(43)39-17-18(2)26-19(9-10-25(41)42)7-6-8-23(26)39/h5-10,15-17H,1,11-14H2,2-4H3,(H,41,42)/b10-9+.
What are the key properties of (E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?
(E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid has a molecular weight of 655.97 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[5-[4-(dimethylamino)-1-prop-2-enoylpiperidin-4-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).