tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate

C31H29Cl3N2O4 — CID 154632057

IUPACtert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate
SMILESCOC1(c2[nH]cc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)OC(C)(C)C)cccc32)CCC1
InChIInChI=1S/C31H29Cl3N2O4/c1-30(2,3)40-25(37)10-9-18-7-5-8-24-20(18)11-14-36(24)29(38)27-21(26-22(33)15-19(32)16-23(26)34)17-35-28(27)31(39-4)12-6-13-31/h5,7-11,14-17,35H,6,12-13H2,1-4H3/b10-9+
InChIKeyNISNHGAQTJYHLH-MDZDMXLPSA-N
MW599.94 g/mol
LogP8.67
Rot. Bonds6

About tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate

tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate (PubChem CID 154632057) has the molecular formula C31H29Cl3N2O4 and a molecular weight of 599.94 g/mol. Its IUPAC name is tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate
PubChem CID154632057
Molecular FormulaC31H29Cl3N2O4
Molecular Weight599.94 g/mol
Exact Mass598.12
IUPAC Nametert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate
SMILESCOC1(c2[nH]cc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)OC(C)(C)C)cccc32)CCC1
InChIInChI=1S/C31H29Cl3N2O4/c1-30(2,3)40-25(37)10-9-18-7-5-8-24-20(18)11-14-36(24)29(38)27-21(26-22(33)15-19(32)16-23(26)34)17-35-28(27)31(39-4)12-6-13-31/h5,7-11,14-17,35H,6,12-13H2,1-4H3/b10-9+
InChIKeyNISNHGAQTJYHLH-MDZDMXLPSA-N
XLogP8.67
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.94
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate (CID 154632057) is tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate is COC1(c2[nH]cc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)OC(C)(C)C)cccc32)CCC1.
What is the InChIKey of tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate?
The InChIKey is NISNHGAQTJYHLH-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H29Cl3N2O4/c1-30(2,3)40-25(37)10-9-18-7-5-8-24-20(18)11-14-36(24)29(38)27-21(26-22(33)15-19(32)16-23(26)34)17-35-28(27)31(39-4)12-6-13-31/h5,7-11,14-17,35H,6,12-13H2,1-4H3/b10-9+.
What are the key properties of tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate?
tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate has a molecular weight of 599.94 g/mol, XLogP of 8.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[1-[2-(1-methoxycyclobutyl)-4-(2,4,6-trichlorophenyl)-1H-pyrrole-3-carbonyl]indol-4-yl]prop-2-enoate is sourced from PubChem (CID 154632057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).