N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide

C27H32BrN5O — CID 90666383

IUPACN-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide
SMILESCCCCCCCc1ccc(C(=O)NCCn2cc(Cc3c(Br)[nH]c4ccccc34)nn2)cc1
InChIInChI=1S/C27H32BrN5O/c1-2-3-4-5-6-9-20-12-14-21(15-13-20)27(34)29-16-17-33-19-22(31-32-33)18-24-23-10-7-8-11-25(23)30-26(24)28/h7-8,10-15,19,30H,2-6,9,16-18H2,1H3,(H,29,34)
InChIKeyYFDDOBJAUCASFQ-UHFFFAOYSA-N
MW522.49 g/mol
LogP6.06
Rot. Bonds12

About N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide

N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide (PubChem CID 90666383) has the molecular formula C27H32BrN5O and a molecular weight of 522.49 g/mol. Its IUPAC name is N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide
PubChem CID90666383
Molecular FormulaC27H32BrN5O
Molecular Weight522.49 g/mol
Exact Mass521.18
IUPAC NameN-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide
SMILESCCCCCCCc1ccc(C(=O)NCCn2cc(Cc3c(Br)[nH]c4ccccc34)nn2)cc1
InChIInChI=1S/C27H32BrN5O/c1-2-3-4-5-6-9-20-12-14-21(15-13-20)27(34)29-16-17-33-19-22(31-32-33)18-24-23-10-7-8-11-25(23)30-26(24)28/h7-8,10-15,19,30H,2-6,9,16-18H2,1H3,(H,29,34)
InChIKeyYFDDOBJAUCASFQ-UHFFFAOYSA-N
XLogP6.06
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
CID 67064244
N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide
CID 71654667
N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide
CID 70964434
N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide
CID 71497845
N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
CID 71497930
N-hexyl-4-propylbenzamide
CID 70894310
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]naphthalene-2-carboxamide;hydrochloride
CID 67064264
N-pentyl-4-propylbenzamide
CID 70894308
1-dodecyl-4-(2-phenylethyl)triazole
CID 56666794
4-(hydroxymethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776348
ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
CID 170621416
tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 90931018

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide?
The IUPAC name of N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide (CID 90666383) is N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide.
What is the SMILES notation for N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide?
The canonical SMILES for N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide is CCCCCCCc1ccc(C(=O)NCCn2cc(Cc3c(Br)[nH]c4ccccc34)nn2)cc1.
What is the InChIKey of N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide?
The InChIKey is YFDDOBJAUCASFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O/c1-2-3-4-5-6-9-20-12-14-21(15-13-20)27(34)29-16-17-33-19-22(31-32-33)18-24-23-10-7-8-11-25(23)30-26(24)28/h7-8,10-15,19,30H,2-6,9,16-18H2,1H3,(H,29,34).
What are the key properties of N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide?
N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide has a molecular weight of 522.49 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide is sourced from PubChem (CID 90666383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).