5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide

C23H28BrN3O4 — CID 89319553

IUPAC5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCOc1cc(Br)cc(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(N)ccc32)c1OC
InChIInChI=1S/C23H28BrN3O4/c1-23(2,13-28)12-26-22(29)19-9-14-8-17(25)5-6-18(14)27(19)11-15-7-16(24)10-20(30-3)21(15)31-4/h5-10,28H,11-13,25H2,1-4H3,(H,26,29)
InChIKeyIWUQQXRKYFGFJC-UHFFFAOYSA-N
MW490.40 g/mol
LogP3.80
Rot. Bonds8

About 5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide

5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (PubChem CID 89319553) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is 5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
PubChem CID89319553
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC Name5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCOc1cc(Br)cc(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(N)ccc32)c1OC
InChIInChI=1S/C23H28BrN3O4/c1-23(2,13-28)12-26-22(29)19-9-14-8-17(25)5-6-18(14)27(19)11-15-7-16(24)10-20(30-3)21(15)31-4/h5-10,28H,11-13,25H2,1-4H3,(H,26,29)
InChIKeyIWUQQXRKYFGFJC-UHFFFAOYSA-N
XLogP3.80
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 24890184
1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide
CID 54582133
N-(5-bromo-2-methoxybenzyl)-2,9-dimethyl-1-oxo-2,9-dihydro-1H-beta-carboline-4-carboxamide
CID 22427383
2-[(2,3-Dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-1H,2H,3H,4H-pyrazino[1,2-A]indole-3-carboxamide
CID 46273186
2-[(2,3-Dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-A]indole-3-carboxamide
CID 46273224
2-[(3-Bromophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-A]indole-3-carboxamide
CID 46273231
2-[(2,3-Dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-[3-(propan-2-yloxy)propyl]-1H,2H,3H,4H-pyrazino[1,2-A]indole-3-carboxamide
CID 46273251
2-[(5-Bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-[3-(propan-2-yloxy)propyl]-1H,2H,3H,4H-pyrazino[1,2-A]indole-3-carboxamide
CID 46273253
N-Benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-A]indole-3-carboxamide
CID 46273883
N-Cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-A]indole-3-carboxamide
CID 50756897
N-Cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-A]indole-3-carboxamide
CID 50756944
5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
CID 89319429

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The IUPAC name of 5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (CID 89319553) is 5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.
What is the SMILES notation for 5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The canonical SMILES for 5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is COc1cc(Br)cc(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(N)ccc32)c1OC.
What is the InChIKey of 5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The InChIKey is IWUQQXRKYFGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-23(2,13-28)12-26-22(29)19-9-14-8-17(25)5-6-18(14)27(19)11-15-7-16(24)10-20(30-3)21(15)31-4/h5-10,28H,11-13,25H2,1-4H3,(H,26,29).
What are the key properties of 5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide has a molecular weight of 490.40 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is sourced from PubChem (CID 89319553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).