3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide

C13H12ClIN2O — CID 103737073

IUPAC3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide
SMILESO=C(NCCn1cccc1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H12ClIN2O/c14-11-9-10(3-4-12(11)15)13(18)16-5-8-17-6-1-2-7-17/h1-4,6-7,9H,5,8H2,(H,16,18)
InChIKeyCLEJLMRZDPRTLQ-UHFFFAOYSA-N
MW374.61 g/mol
LogP3.18
Rot. Bonds4

About 3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide

3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide (PubChem CID 103737073) has the molecular formula C13H12ClIN2O and a molecular weight of 374.61 g/mol. Its IUPAC name is 3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide
PubChem CID103737073
Molecular FormulaC13H12ClIN2O
Molecular Weight374.61 g/mol
Exact Mass373.97
IUPAC Name3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide
SMILESO=C(NCCn1cccc1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H12ClIN2O/c14-11-9-10(3-4-12(11)15)13(18)16-5-8-17-6-1-2-7-17/h1-4,6-7,9H,5,8H2,(H,16,18)
InChIKeyCLEJLMRZDPRTLQ-UHFFFAOYSA-N
XLogP3.18
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-chloro-N-(2-pyrrol-1-ylethyl)benzamide
CID 114182714
3-chloro-4-iodo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103734735
3-chloro-4-iodo-N-(3-iodopropyl)benzamide
CID 103212807
3-chloro-N-(3-hydroxybutyl)-4-iodobenzamide
CID 103736317
3-chloro-N-(4-hydroxybutyl)-4-iodobenzamide
CID 106842281
3-chloro-4-iodo-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119448751
3-chloro-N-decyl-4-iodobenzamide
CID 103222152
3-chloro-N-[(2R)-2-hydroxypropyl]-4-iodobenzamide
CID 103884729
3-chloro-4-iodo-N-pent-4-ynylbenzamide
CID 103737066
3,4-dimethoxy-N-(2-pyrrol-1-ylethyl)benzamide
CID 110716250
3-chloro-N-[2-(4-hydroxyphenyl)ethyl]-4-iodobenzamide
CID 103738158
4-pyrrol-1-yl-N-(2-pyrrol-1-ylethyl)benzamide
CID 110742702

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide?
The IUPAC name of 3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide (CID 103737073) is 3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide.
What is the SMILES notation for 3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide?
The canonical SMILES for 3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide is O=C(NCCn1cccc1)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide?
The InChIKey is CLEJLMRZDPRTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN2O/c14-11-9-10(3-4-12(11)15)13(18)16-5-8-17-6-1-2-7-17/h1-4,6-7,9H,5,8H2,(H,16,18).
What are the key properties of 3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide?
3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide has a molecular weight of 374.61 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide is sourced from PubChem (CID 103737073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).