methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C19H17N3O4 — CID 1204806

IUPACmethyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C19H17N3O4/c1-26-19(23)16-10-14-13-4-2-3-5-15(13)20-18(14)17(21-16)11-6-8-12(9-7-11)22(24)25/h2-9,16-17,20-21H,10H2,1H3/t16-,17-/m0/s1
InChIKeyPMTFLAWFQMHLPS-IRXDYDNUSA-N
MW351.36 g/mol
LogP2.85
Rot. Bonds3

About methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 1204806) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID1204806
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namemethyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C19H17N3O4/c1-26-19(23)16-10-14-13-4-2-3-5-15(13)20-18(14)17(21-16)11-6-8-12(9-7-11)22(24)25/h2-9,16-17,20-21H,10H2,1H3/t16-,17-/m0/s1
InChIKeyPMTFLAWFQMHLPS-IRXDYDNUSA-N
XLogP2.85
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 1204806) is methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is PMTFLAWFQMHLPS-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-26-19(23)16-10-14-13-4-2-3-5-15(13)20-18(14)17(21-16)11-6-8-12(9-7-11)22(24)25/h2-9,16-17,20-21H,10H2,1H3/t16-,17-/m0/s1.
What are the key properties of methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 1204806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).