1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide

C24H23N5O2 — CID 59543163

IUPAC1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCC(Nc1ncc(C(N)=O)c2[nH]c3cc(C#Cc4cccnc4)ccc3c12)C(C)(C)O
InChIInChI=1S/C24H23N5O2/c1-14(24(2,3)31)28-23-20-17-9-8-15(6-7-16-5-4-10-26-12-16)11-19(17)29-21(20)18(13-27-23)22(25)30/h4-5,8-14,29,31H,1-3H3,(H2,25,30)(H,27,28)
InChIKeyDABFWLBTJGFAHF-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.18
Rot. Bonds4

About 1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide

1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 59543163) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide
PubChem CID59543163
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCC(Nc1ncc(C(N)=O)c2[nH]c3cc(C#Cc4cccnc4)ccc3c12)C(C)(C)O
InChIInChI=1S/C24H23N5O2/c1-14(24(2,3)31)28-23-20-17-9-8-15(6-7-16-5-4-10-26-12-16)11-19(17)29-21(20)18(13-27-23)22(25)30/h4-5,8-14,29,31H,1-3H3,(H2,25,30)(H,27,28)
InChIKeyDABFWLBTJGFAHF-UHFFFAOYSA-N
XLogP3.18
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The IUPAC name of 1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide (CID 59543163) is 1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide.
What is the SMILES notation for 1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The canonical SMILES for 1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide is CC(Nc1ncc(C(N)=O)c2[nH]c3cc(C#Cc4cccnc4)ccc3c12)C(C)(C)O.
What is the InChIKey of 1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The InChIKey is DABFWLBTJGFAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-14(24(2,3)31)28-23-20-17-9-8-15(6-7-16-5-4-10-26-12-16)11-19(17)29-21(20)18(13-27-23)22(25)30/h4-5,8-14,29,31H,1-3H3,(H2,25,30)(H,27,28).
What are the key properties of 1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide?
1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 59543163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).