N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide

C21H23N5O2 — CID 2024237

IUPACN-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide
SMILESO=C(/N=N/c1c(O)n(CN2CCCCCC2)c2ccccc12)c1ccccn1
InChIInChI=1S/C21H23N5O2/c27-20(17-10-5-6-12-22-17)24-23-19-16-9-3-4-11-18(16)26(21(19)28)15-25-13-7-1-2-8-14-25/h3-6,9-12,28H,1-2,7-8,13-15H2/b24-23+
InChIKeyPBSZRTMKFJYSHU-WCWDXBQESA-N
MW377.45 g/mol
LogP4.50
Rot. Bonds4

About N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide

N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide (PubChem CID 2024237) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide
PubChem CID2024237
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide
SMILESO=C(/N=N/c1c(O)n(CN2CCCCCC2)c2ccccc12)c1ccccn1
InChIInChI=1S/C21H23N5O2/c27-20(17-10-5-6-12-22-17)24-23-19-16-9-3-4-11-18(16)26(21(19)28)15-25-13-7-1-2-8-14-25/h3-6,9-12,28H,1-2,7-8,13-15H2/b24-23+
InChIKeyPBSZRTMKFJYSHU-WCWDXBQESA-N
XLogP4.50
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide?
The IUPAC name of N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide (CID 2024237) is N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide.
What is the SMILES notation for N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide?
The canonical SMILES for N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide is O=C(/N=N/c1c(O)n(CN2CCCCCC2)c2ccccc12)c1ccccn1.
What is the InChIKey of N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide?
The InChIKey is PBSZRTMKFJYSHU-WCWDXBQESA-N. The full InChI is InChI=1S/C21H23N5O2/c27-20(17-10-5-6-12-22-17)24-23-19-16-9-3-4-11-18(16)26(21(19)28)15-25-13-7-1-2-8-14-25/h3-6,9-12,28H,1-2,7-8,13-15H2/b24-23+.
What are the key properties of N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide?
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide is sourced from PubChem (CID 2024237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).