methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate

C27H26F2N2O3 — CID 155672672

IUPACmethyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2(C=O)CC2)c(F)c1
InChIInChI=1S/C27H26F2N2O3/c1-16-11-19-18-5-3-4-6-22(18)30-25(19)26(31(16)14-27(15-32)9-10-27)24-20(28)12-17(13-21(24)29)7-8-23(33)34-2/h3-8,12-13,15-16,26,30H,9-11,14H2,1-2H3/b8-7+/t16-,26-/m1/s1
InChIKeyHTWBODMPRSNMEN-LDLFXRGTSA-N
MW464.51 g/mol
LogP4.95
Rot. Bonds6

About methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate

methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate (PubChem CID 155672672) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
PubChem CID155672672
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Namemethyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2(C=O)CC2)c(F)c1
InChIInChI=1S/C27H26F2N2O3/c1-16-11-19-18-5-3-4-6-22(18)30-25(19)26(31(16)14-27(15-32)9-10-27)24-20(28)12-17(13-21(24)29)7-8-23(33)34-2/h3-8,12-13,15-16,26,30H,9-11,14H2,1-2H3/b8-7+/t16-,26-/m1/s1
InChIKeyHTWBODMPRSNMEN-LDLFXRGTSA-N
XLogP4.95
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate (CID 155672672) is methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2(C=O)CC2)c(F)c1.
What is the InChIKey of methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
The InChIKey is HTWBODMPRSNMEN-LDLFXRGTSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c1-16-11-19-18-5-3-4-6-22(18)30-25(19)26(31(16)14-27(15-32)9-10-27)24-20(28)12-17(13-21(24)29)7-8-23(33)34-2/h3-8,12-13,15-16,26,30H,9-11,14H2,1-2H3/b8-7+/t16-,26-/m1/s1.
What are the key properties of methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate has a molecular weight of 464.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 155672672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).