methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C20H17BrN2O3 — CID 72711092

IUPACmethyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESC#CCN1C(c2ccc(Br)o2)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC
InChIInChI=1S/C20H17BrN2O3/c1-3-10-23-15(20(24)25-2)11-13-12-6-4-5-7-14(12)22-18(13)19(23)16-8-9-17(21)26-16/h1,4-9,15,19,22H,10-11H2,2H3/t15-,19?/m0/s1
InChIKeyRFHBXNLKJVVNCM-FUKCDUGKSA-N
MW413.27 g/mol
LogP3.65
Rot. Bonds3

About methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 72711092) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID72711092
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Namemethyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESC#CCN1C(c2ccc(Br)o2)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC
InChIInChI=1S/C20H17BrN2O3/c1-3-10-23-15(20(24)25-2)11-13-12-6-4-5-7-14(12)22-18(13)19(23)16-8-9-17(21)26-16/h1,4-9,15,19,22H,10-11H2,2H3/t15-,19?/m0/s1
InChIKeyRFHBXNLKJVVNCM-FUKCDUGKSA-N
XLogP3.65
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446656
methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 72713436
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46193239
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
methyl (1S,3S)-2-methyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 101158505
methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate
CID 15433062
methyl (1R,3R)-1-(4-ethynylphenyl)-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 176853158
methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 89248620
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 72711092) is methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is C#CCN1C(c2ccc(Br)o2)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is RFHBXNLKJVVNCM-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-3-10-23-15(20(24)25-2)11-13-12-6-4-5-7-14(12)22-18(13)19(23)16-8-9-17(21)26-16/h1,4-9,15,19,22H,10-11H2,2H3/t15-,19?/m0/s1.
What are the key properties of methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 72711092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).