methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C22H21ClN2O4 — CID 72713436

IUPACmethyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESC=C(Cl)C(=O)N1[C@@H](c2ccc(CC)o2)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC
InChIInChI=1S/C22H21ClN2O4/c1-4-13-9-10-18(29-13)20-19-15(14-7-5-6-8-16(14)24-19)11-17(22(27)28-3)25(20)21(26)12(2)23/h5-10,17,20,24H,2,4,11H2,1,3H3/t17-,20-/m0/s1
InChIKeyPSNJRLRWHPXETL-PXNSSMCTSA-N
MW412.87 g/mol
LogP4.09
Rot. Bonds4

About methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 72713436) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID72713436
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Namemethyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESC=C(Cl)C(=O)N1[C@@H](c2ccc(CC)o2)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC
InChIInChI=1S/C22H21ClN2O4/c1-4-13-9-10-18(29-13)20-19-15(14-7-5-6-8-16(14)24-19)11-17(22(27)28-3)25(20)21(26)12(2)23/h5-10,17,20,24H,2,4,11H2,1,3H3/t17-,20-/m0/s1
InChIKeyPSNJRLRWHPXETL-PXNSSMCTSA-N
XLogP4.09
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
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CID 139446719
methyl (1R,3S)-2-(2-chloroacetyl)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42108598
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)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46193239
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
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methyl (3S)-2-(2-chloroacetyl)-1-(1H-imidazol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 25153595
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (1S,3S)-2-methyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 101158505

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 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) is methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is C=C(Cl)C(=O)N1[C@@H](c2ccc(CC)o2)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is PSNJRLRWHPXETL-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-4-13-9-10-18(29-13)20-19-15(14-7-5-6-8-16(14)24-19)11-17(22(27)28-3)25(20)21(26)12(2)23/h5-10,17,20,24H,2,4,11H2,1,3H3/t17-,20-/m0/s1.
What are the key properties of methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S)-2-(2-chloroprop-2-enoyl)-1-(5-ethylfuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 72713436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).