1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate

C26H22N6O4 — CID 161109701

IUPAC1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1cc(-c3c(C)nnn3C)cnc12.O=C(O)c1cccc2cc[nH]c12
InChIInChI=1S/C17H15N5O2.C9H7NO2/c1-9-16(22(2)21-20-9)11-7-14-15(18-8-11)12-5-4-10(17(23)24-3)6-13(12)19-14;11-9(12)7-3-1-2-6-4-5-10-8(6)7/h4-8,19H,1-3H3;1-5,10H,(H,11,12)
InChIKeyUJNIFKSMYZNAKJ-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.47
Rot. Bonds3

About 1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate

1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate (PubChem CID 161109701) has the molecular formula C26H22N6O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate.

Molecular Properties

Compound Name1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate
PubChem CID161109701
Molecular FormulaC26H22N6O4
Molecular Weight482.50 g/mol
Exact Mass482.17
IUPAC Name1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1cc(-c3c(C)nnn3C)cnc12.O=C(O)c1cccc2cc[nH]c12
InChIInChI=1S/C17H15N5O2.C9H7NO2/c1-9-16(22(2)21-20-9)11-7-14-15(18-8-11)12-5-4-10(17(23)24-3)6-13(12)19-14;11-9(12)7-3-1-2-6-4-5-10-8(6)7/h4-8,19H,1-3H3;1-5,10H,(H,11,12)
InChIKeyUJNIFKSMYZNAKJ-UHFFFAOYSA-N
XLogP4.47
TPSA138.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate?
The IUPAC name of 1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate (CID 161109701) is 1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate.
What is the SMILES notation for 1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate?
The canonical SMILES for 1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1cc(-c3c(C)nnn3C)cnc12.O=C(O)c1cccc2cc[nH]c12.
What is the InChIKey of 1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate?
The InChIKey is UJNIFKSMYZNAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2.C9H7NO2/c1-9-16(22(2)21-20-9)11-7-14-15(18-8-11)12-5-4-10(17(23)24-3)6-13(12)19-14;11-9(12)7-3-1-2-6-4-5-10-8(6)7/h4-8,19H,1-3H3;1-5,10H,(H,11,12).
What are the key properties of 1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate?
1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate has a molecular weight of 482.50 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate is sourced from PubChem (CID 161109701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).