8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide

C20H24ClN5O — CID 87038734

IUPAC8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
SMILESCc1nn(C)c(C)c1CCNC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C20H24ClN5O/c1-12-15(13(2)25(3)24-12)6-8-22-20(27)26-9-7-19-17(11-26)16-10-14(21)4-5-18(16)23-19/h4-5,10,23H,6-9,11H2,1-3H3,(H,22,27)
InChIKeyISJOYISLBHNRJN-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.48
Rot. Bonds3

About 8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide

8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide (PubChem CID 87038734) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is 8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
PubChem CID87038734
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
SMILESCc1nn(C)c(C)c1CCNC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C20H24ClN5O/c1-12-15(13(2)25(3)24-12)6-8-22-20(27)26-9-7-19-17(11-26)16-10-14(21)4-5-18(16)23-19/h4-5,10,23H,6-9,11H2,1-3H3,(H,22,27)
InChIKeyISJOYISLBHNRJN-UHFFFAOYSA-N
XLogP3.48
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
The IUPAC name of 8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide (CID 87038734) is 8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide.
What is the SMILES notation for 8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
The canonical SMILES for 8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide is Cc1nn(C)c(C)c1CCNC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
The InChIKey is ISJOYISLBHNRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O/c1-12-15(13(2)25(3)24-12)6-8-22-20(27)26-9-7-19-17(11-26)16-10-14(21)4-5-18(16)23-19/h4-5,10,23H,6-9,11H2,1-3H3,(H,22,27).
What are the key properties of 8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide has a molecular weight of 385.90 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide is sourced from PubChem (CID 87038734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).