3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

C20H19BrClN3O2 — CID 57110781

IUPAC3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
SMILESCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c2ccc(Cl)cc2c1Br
InChIInChI=1S/C20H19BrClN3O2/c1-25(2)20(27)16(10-12-6-4-3-5-7-12)24-19(26)18-17(21)14-11-13(22)8-9-15(14)23-18/h3-9,11,16,23H,10H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyZAPKLJNJNCQYRH-INIZCTEOSA-N
MW448.75 g/mol
LogP4.01
Rot. Bonds5

About 3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 57110781) has the molecular formula C20H19BrClN3O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
PubChem CID57110781
Molecular FormulaC20H19BrClN3O2
Molecular Weight448.75 g/mol
Exact Mass447.03
IUPAC Name3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
SMILESCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c2ccc(Cl)cc2c1Br
InChIInChI=1S/C20H19BrClN3O2/c1-25(2)20(27)16(10-12-6-4-3-5-7-12)24-19(26)18-17(21)14-11-13(22)8-9-15(14)23-18/h3-9,11,16,23H,10H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyZAPKLJNJNCQYRH-INIZCTEOSA-N
XLogP4.01
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1H-indole-2-carboxamide
CID 162409385
3-chloro-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide
CID 75390611
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1H-indole-2-carboxamide
CID 57291957
5-chloro-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 11406085
N-[1-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
CID 139033527
4-chloro-N-[1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 56549123
N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide
CID 95185467
3,5-dichloro-N-[2-(dimethylamino)-2-phenylethyl]-1H-indole-2-carboxamide
CID 55644479
4-chloro-N-[1-[cyclopentyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112802698
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
5-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 11210633
(2S)-N-(3-chlorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 163202275

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (CID 57110781) is 3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c2ccc(Cl)cc2c1Br.
What is the InChIKey of 3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is ZAPKLJNJNCQYRH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19BrClN3O2/c1-25(2)20(27)16(10-12-6-4-3-5-7-12)24-19(26)18-17(21)14-11-13(22)8-9-15(14)23-18/h3-9,11,16,23H,10H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of 3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 448.75 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 57110781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).