methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate

C50H52N4O4 — CID 121333167

IUPACmethyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
SMILESC=CCN1[C@@H](c2ccc(/C=C/C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@H]1C.C=CCN1[C@H](c2ccc(/C=C/C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/2C25H26N2O2/c2*1-4-15-27-17(2)16-21-20-7-5-6-8-22(20)26-24(21)25(27)19-12-9-18(10-13-19)11-14-23(28)29-3/h2*4-14,17,25-26H,1,15-16H2,2-3H3/b2*14-11+/t17-,25+;17-,25-/m11/s1
InChIKeyGFDKSFWXBKDJBZ-AWMIBGIYSA-N
MW772.99 g/mol
LogP9.75
Rot. Bonds10

About methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate (PubChem CID 121333167) has the molecular formula C50H52N4O4 and a molecular weight of 772.99 g/mol. Its IUPAC name is methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
PubChem CID121333167
Molecular FormulaC50H52N4O4
Molecular Weight772.99 g/mol
Exact Mass772.40
IUPAC Namemethyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
SMILESC=CCN1[C@@H](c2ccc(/C=C/C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@H]1C.C=CCN1[C@H](c2ccc(/C=C/C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/2C25H26N2O2/c2*1-4-15-27-17(2)16-21-20-7-5-6-8-22(20)26-24(21)25(27)19-12-9-18(10-13-19)11-14-23(28)29-3/h2*4-14,17,25-26H,1,15-16H2,2-3H3/b2*14-11+/t17-,25+;17-,25-/m11/s1
InChIKeyGFDKSFWXBKDJBZ-AWMIBGIYSA-N
XLogP9.75
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate (CID 121333167) is methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate is C=CCN1[C@@H](c2ccc(/C=C/C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@H]1C.C=CCN1[C@H](c2ccc(/C=C/C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@H]1C.
What is the InChIKey of methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
The InChIKey is GFDKSFWXBKDJBZ-AWMIBGIYSA-N. The full InChI is InChI=1S/2C25H26N2O2/c2*1-4-15-27-17(2)16-21-20-7-5-6-8-22(20)26-24(21)25(27)19-12-9-18(10-13-19)11-14-23(28)29-3/h2*4-14,17,25-26H,1,15-16H2,2-3H3/b2*14-11+/t17-,25+;17-,25-/m11/s1.
What are the key properties of methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate has a molecular weight of 772.99 g/mol, XLogP of 9.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(1R,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1S,3R)-3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 121333167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).