methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate

C24H17NO2 — CID 46183126

IUPACmethyl 3-phenanthren-9-yl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C24H17NO2/c1-27-24(26)23-22(19-12-6-7-13-21(19)25-23)20-14-15-8-2-3-9-16(15)17-10-4-5-11-18(17)20/h2-14,25H,1H3
InChIKeySYJMYGQWTLATKX-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.93
Rot. Bonds2

About methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate

methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate (PubChem CID 46183126) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenanthren-9-yl-1H-indole-2-carboxylate
PubChem CID46183126
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Namemethyl 3-phenanthren-9-yl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C24H17NO2/c1-27-24(26)23-22(19-12-6-7-13-21(19)25-23)20-14-15-8-2-3-9-16(15)17-10-4-5-11-18(17)20/h2-14,25H,1H3
InChIKeySYJMYGQWTLATKX-UHFFFAOYSA-N
XLogP5.93
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1,2-dihydroacenaphthylen-5-yl)-1H-indole-2-carboxylate
CID 46183361
methyl 3-dibenzothiophen-4-yl-1H-indole-2-carboxylate
CID 25022416
ethane;methyl 3-formyl-1H-indole-2-carboxylate
CID 143494583
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958
methyl 3-(1H-indol-2-yl)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 86006540
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate
CID 135463087
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate
CID 141272509
dimethyl 4-methyl-9H-carbazole-1,3-dicarboxylate
CID 132503759

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate (CID 46183126) is methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate?
The InChIKey is SYJMYGQWTLATKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c1-27-24(26)23-22(19-12-6-7-13-21(19)25-23)20-14-15-8-2-3-9-16(15)17-10-4-5-11-18(17)20/h2-14,25H,1H3.
What are the key properties of methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate?
methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenanthren-9-yl-1H-indole-2-carboxylate is sourced from PubChem (CID 46183126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).