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

C25H26N2O2 — CID 123915473

IUPACmethyl 3-[4-(3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]prop-2-enoate
SMILESC=CCN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(C=CC(=O)OC)cc1
InChIInChI=1S/C25H26N2O2/c1-4-15-27-17(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/h4-14,17,25-26H,1,15-16H2,2-3H3
InChIKeyVSBWPUJVJUQCLD-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.88
Rot. Bonds5

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

methyl 3-[4-(3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]prop-2-enoate (PubChem CID 123915473) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 3-[4-(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 3-[4-(3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]prop-2-enoate
PubChem CID123915473
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Namemethyl 3-[4-(3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]prop-2-enoate
SMILESC=CCN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(C=CC(=O)OC)cc1
InChIInChI=1S/C25H26N2O2/c1-4-15-27-17(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/h4-14,17,25-26H,1,15-16H2,2-3H3
InChIKeyVSBWPUJVJUQCLD-UHFFFAOYSA-N
XLogP4.88
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 138392461
(E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
CID 123664768
(E)-3-[4-[(1R,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 86342651
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
iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate
CID 155062486
methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
CID 145426483
1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol
CID 3066743
(E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid
CID 175071762
(E)-3-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 130330739
1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 139446791
(E)-3-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]prop-2-enoic acid
CID 135230883
(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 130330738

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(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 3-[4-(3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]prop-2-enoate (CID 123915473) is methyl 3-[4-(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 3-[4-(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 3-[4-(3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]prop-2-enoate is C=CCN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(C=CC(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-(3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]prop-2-enoate?
The InChIKey is VSBWPUJVJUQCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-4-15-27-17(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/h4-14,17,25-26H,1,15-16H2,2-3H3.
What are the key properties of methyl 3-[4-(3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]prop-2-enoate?
methyl 3-[4-(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 386.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(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 123915473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).