methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate

C20H17N3O2 — CID 630326

IUPACmethyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(cn1)[nH]c1ccc(NCc3ccccc3)cc12
InChIInChI=1S/C20H17N3O2/c1-25-20(24)18-10-16-15-9-14(21-11-13-5-3-2-4-6-13)7-8-17(15)23-19(16)12-22-18/h2-10,12,21,23H,11H2,1H3
InChIKeyJTYYMOMTGZSRFM-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.11
Rot. Bonds4

About methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 630326) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID630326
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Namemethyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(cn1)[nH]c1ccc(NCc3ccccc3)cc12
InChIInChI=1S/C20H17N3O2/c1-25-20(24)18-10-16-15-9-14(21-11-13-5-3-2-4-6-13)7-8-17(15)23-19(16)12-22-18/h2-10,12,21,23H,11H2,1H3
InChIKeyJTYYMOMTGZSRFM-UHFFFAOYSA-N
XLogP4.11
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 630326) is methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c(cn1)[nH]c1ccc(NCc3ccccc3)cc12.
What is the InChIKey of methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is JTYYMOMTGZSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-25-20(24)18-10-16-15-9-14(21-11-13-5-3-2-4-6-13)7-8-17(15)23-19(16)12-22-18/h2-10,12,21,23H,11H2,1H3.
What are the key properties of methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 630326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).