methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C24H23N5O5 — CID 4271238

IUPACmethyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)N1
InChIInChI=1S/C24H23N5O5/c1-33-21-8-7-14(9-15(21)12-28-13-16(11-25-28)29(31)32)22-23-18(10-20(27-22)24(30)34-2)17-5-3-4-6-19(17)26-23/h3-9,11,13,20,22,26-27H,10,12H2,1-2H3
InChIKeyOAGMADWMPRUXJB-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.11
Rot. Bonds6

About methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 4271238) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID4271238
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Namemethyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)N1
InChIInChI=1S/C24H23N5O5/c1-33-21-8-7-14(9-15(21)12-28-13-16(11-25-28)29(31)32)22-23-18(10-20(27-22)24(30)34-2)17-5-3-4-6-19(17)26-23/h3-9,11,13,20,22,26-27H,10,12H2,1-2H3
InChIKeyOAGMADWMPRUXJB-UHFFFAOYSA-N
XLogP3.11
TPSA124.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 4271238) is methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)N1.
What is the InChIKey of methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OAGMADWMPRUXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-33-21-8-7-14(9-15(21)12-28-13-16(11-25-28)29(31)32)22-23-18(10-20(27-22)24(30)34-2)17-5-3-4-6-19(17)26-23/h3-9,11,13,20,22,26-27H,10,12H2,1-2H3.
What are the key properties of methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 461.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 4271238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).