3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide

C21H23N5O — CID 136612612

IUPAC3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide
SMILESCCCCNCc1ccc2[nH]c(-c3n[nH]c4cc(C(N)=O)ccc34)cc2c1
InChIInChI=1S/C21H23N5O/c1-2-3-8-23-12-13-4-7-17-15(9-13)11-19(24-17)20-16-6-5-14(21(22)27)10-18(16)25-26-20/h4-7,9-11,23-24H,2-3,8,12H2,1H3,(H2,22,27)(H,25,26)
InChIKeyGSNAXVVRNADYKP-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.70
Rot. Bonds7

About 3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide

3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide (PubChem CID 136612612) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide.

Molecular Properties

Compound Name3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide
PubChem CID136612612
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide
SMILESCCCCNCc1ccc2[nH]c(-c3n[nH]c4cc(C(N)=O)ccc34)cc2c1
InChIInChI=1S/C21H23N5O/c1-2-3-8-23-12-13-4-7-17-15(9-13)11-19(24-17)20-16-6-5-14(21(22)27)10-18(16)25-26-20/h4-7,9-11,23-24H,2-3,8,12H2,1H3,(H2,22,27)(H,25,26)
InChIKeyGSNAXVVRNADYKP-UHFFFAOYSA-N
XLogP3.70
TPSA99.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.70
H-Bond Donors ≤ 54
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 3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide?
The IUPAC name of 3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide (CID 136612612) is 3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide.
What is the SMILES notation for 3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide?
The canonical SMILES for 3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide is CCCCNCc1ccc2[nH]c(-c3n[nH]c4cc(C(N)=O)ccc34)cc2c1.
What is the InChIKey of 3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide?
The InChIKey is GSNAXVVRNADYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-2-3-8-23-12-13-4-7-17-15(9-13)11-19(24-17)20-16-6-5-14(21(22)27)10-18(16)25-26-20/h4-7,9-11,23-24H,2-3,8,12H2,1H3,(H2,22,27)(H,25,26).
What are the key properties of 3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide?
3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 136612612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).