N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide

C24H28BrN5O2 — CID 3829468

IUPACN-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)/N=N/c2c(O)n(CN3CCCCCC3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H28BrN5O2/c1-28(2)19-10-7-17(8-11-19)23(31)27-26-22-20-15-18(25)9-12-21(20)30(24(22)32)16-29-13-5-3-4-6-14-29/h7-12,15,32H,3-6,13-14,16H2,1-2H3/b27-26+
InChIKeyZYGWEFYDNKQPLD-CYYJNZCTSA-N
MW498.43 g/mol
LogP5.93
Rot. Bonds5

About N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide

N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide (PubChem CID 3829468) has the molecular formula C24H28BrN5O2 and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide
PubChem CID3829468
Molecular FormulaC24H28BrN5O2
Molecular Weight498.43 g/mol
Exact Mass497.14
IUPAC NameN-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)/N=N/c2c(O)n(CN3CCCCCC3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H28BrN5O2/c1-28(2)19-10-7-17(8-11-19)23(31)27-26-22-20-15-18(25)9-12-21(20)30(24(22)32)16-29-13-5-3-4-6-14-29/h7-12,15,32H,3-6,13-14,16H2,1-2H3/b27-26+
InChIKeyZYGWEFYDNKQPLD-CYYJNZCTSA-N
XLogP5.93
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.93
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)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide?
The IUPAC name of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide (CID 3829468) is N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide?
The canonical SMILES for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)/N=N/c2c(O)n(CN3CCCCCC3)c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide?
The InChIKey is ZYGWEFYDNKQPLD-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H28BrN5O2/c1-28(2)19-10-7-17(8-11-19)23(31)27-26-22-20-15-18(25)9-12-21(20)30(24(22)32)16-29-13-5-3-4-6-14-29/h7-12,15,32H,3-6,13-14,16H2,1-2H3/b27-26+.
What are the key properties of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide?
N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide has a molecular weight of 498.43 g/mol, XLogP of 5.93, 5 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)-5-bromo-2-hydroxyindol-3-yl]imino-4-(dimethylamino)benzamide is sourced from PubChem (CID 3829468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).