methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C21H19N3O2 — CID 89248548

IUPACmethyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESC#Cc1ccc(C2NC(C(=O)OC)Cc3c2[nH]c2cc(N)ccc32)cc1
InChIInChI=1S/C21H19N3O2/c1-3-12-4-6-13(7-5-12)19-20-16(11-18(24-19)21(25)26-2)15-9-8-14(22)10-17(15)23-20/h1,4-10,18-19,23-24H,11,22H2,2H3
InChIKeyRVSLSFHASKIXDL-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.51
Rot. Bonds2

About methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 89248548) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID89248548
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namemethyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESC#Cc1ccc(C2NC(C(=O)OC)Cc3c2[nH]c2cc(N)ccc32)cc1
InChIInChI=1S/C21H19N3O2/c1-3-12-4-6-13(7-5-12)19-20-16(11-18(24-19)21(25)26-2)15-9-8-14(22)10-17(15)23-20/h1,4-10,18-19,23-24H,11,22H2,2H3
InChIKeyRVSLSFHASKIXDL-UHFFFAOYSA-N
XLogP2.51
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 89248548) is methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is C#Cc1ccc(C2NC(C(=O)OC)Cc3c2[nH]c2cc(N)ccc32)cc1.
What is the InChIKey of methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is RVSLSFHASKIXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-3-12-4-6-13(7-5-12)19-20-16(11-18(24-19)21(25)26-2)15-9-8-14(22)10-17(15)23-20/h1,4-10,18-19,23-24H,11,22H2,2H3.
What are the key properties of methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-1-(4-ethynylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 89248548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).