6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide

C20H22BrN3O — CID 55556743

IUPAC6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C20H22BrN3O/c1-4-24(13-14-5-9-17(10-6-14)23(2)3)20(25)19-11-15-7-8-16(21)12-18(15)22-19/h5-12,22H,4,13H2,1-3H3
InChIKeyKFSWVYNRCCOTNE-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.66
Rot. Bonds5

About 6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide

6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide (PubChem CID 55556743) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is 6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide
PubChem CID55556743
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C20H22BrN3O/c1-4-24(13-14-5-9-17(10-6-14)23(2)3)20(25)19-11-15-7-8-16(21)12-18(15)22-19/h5-12,22H,4,13H2,1-3H3
InChIKeyKFSWVYNRCCOTNE-UHFFFAOYSA-N
XLogP4.66
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid
CID 119191208
5-bromo-N,N-diethyl-1H-indole-2-carboxamide
CID 46555997
6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide
CID 46566572
5-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-1H-indole-2-carboxamide
CID 111596618
2-[ethyl-(6-methyl-1H-indole-2-carbonyl)amino]acetic acid
CID 119205851
6-(dimethylamino)-1H-indole-2-carboxylic acid;hydrochloride
CID 17389553
2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid
CID 119955170
N-ethyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 51190000
N-[3-[4-(dimethylamino)phenyl]propyl]-6-ethoxy-1H-indole-2-carboxamide
CID 55853367
1-(6-bromo-1H-indol-2-yl)hexan-1-one
CID 158524896
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylpropanamide
CID 60682717
6-bromo-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1H-indole-2-carboxamide
CID 55559294

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide?
The IUPAC name of 6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide (CID 55556743) is 6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide is CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc2ccc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide?
The InChIKey is KFSWVYNRCCOTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c1-4-24(13-14-5-9-17(10-6-14)23(2)3)20(25)19-11-15-7-8-16(21)12-18(15)22-19/h5-12,22H,4,13H2,1-3H3.
What are the key properties of 6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide?
6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide has a molecular weight of 400.32 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 55556743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).