1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide

C16H17FN4O — CID 23582564

IUPAC1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCCCCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIInChI=1S/C16H17FN4O/c1-2-3-6-19-16-13-10-7-9(17)4-5-12(10)21-14(13)11(8-20-16)15(18)22/h4-5,7-8,21H,2-3,6H2,1H3,(H2,18,22)(H,19,20)
InChIKeyINKVVMVGSICIEZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.17
Rot. Bonds5

About 1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide

1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 23582564) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

Compound Name1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide
PubChem CID23582564
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCCCCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12
InChIInChI=1S/C16H17FN4O/c1-2-3-6-19-16-13-10-7-9(17)4-5-12(10)21-14(13)11(8-20-16)15(18)22/h4-5,7-8,21H,2-3,6H2,1H3,(H2,18,22)(H,19,20)
InChIKeyINKVVMVGSICIEZ-UHFFFAOYSA-N
XLogP3.17
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide?
The IUPAC name of 1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide (CID 23582564) is 1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide.
What is the SMILES notation for 1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide?
The canonical SMILES for 1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide is CCCCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12.
What is the InChIKey of 1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide?
The InChIKey is INKVVMVGSICIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-2-3-6-19-16-13-10-7-9(17)4-5-12(10)21-14(13)11(8-20-16)15(18)22/h4-5,7-8,21H,2-3,6H2,1H3,(H2,18,22)(H,19,20).
What are the key properties of 1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide?
1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 23582564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).