2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide

C20H19BrClN3O2 — CID 67700312

IUPAC2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(Br)(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H19BrClN3O2/c1-13(26)25-20(21,10-15-12-23-18-9-5-3-7-16(15)18)19(27)24-11-14-6-2-4-8-17(14)22/h2-9,12,23H,10-11H2,1H3,(H,24,27)(H,25,26)
InChIKeyUXXQYYLLEJQIFP-UHFFFAOYSA-N
MW448.75 g/mol
LogP3.91
Rot. Bonds6

About 2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide

2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 67700312) has the molecular formula C20H19BrClN3O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is 2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
PubChem CID67700312
Molecular FormulaC20H19BrClN3O2
Molecular Weight448.75 g/mol
Exact Mass447.03
IUPAC Name2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)NC(Br)(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H19BrClN3O2/c1-13(26)25-20(21,10-15-12-23-18-9-5-3-7-16(15)18)19(27)24-11-14-6-2-4-8-17(14)22/h2-9,12,23H,10-11H2,1H3,(H,24,27)(H,25,26)
InChIKeyUXXQYYLLEJQIFP-UHFFFAOYSA-N
XLogP3.91
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 110673257
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 55418939
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 73338848
2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid
CID 70613386
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 18409679
N-[1-(5-chloro-1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 69068794
(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide
CID 110615155
3-(1H-indol-3-yl)-2,2-dimethyl-N-(2-phenylethyl)propanamide
CID 23356005
2-acetamido-N-[1-(2-chlorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 51163488
N-(1H-indol-3-ylmethyl)pyridine-2-carboxamide
CID 110673234

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide (CID 67700312) is 2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide is CC(=O)NC(Br)(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1Cl.
What is the InChIKey of 2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is UXXQYYLLEJQIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O2/c1-13(26)25-20(21,10-15-12-23-18-9-5-3-7-16(15)18)19(27)24-11-14-6-2-4-8-17(14)22/h2-9,12,23H,10-11H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide?
2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 448.75 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 67700312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).