6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide

C22H24BrN3O3 — CID 54671200

IUPAC6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)cc3c2c(C)cn3[C@@H]2CCOC2)c(=O)[nH]1
InChIInChI=1S/C22H24BrN3O3/c1-12-6-14(3)25-22(28)18(12)9-24-21(27)17-7-15(23)8-19-20(17)13(2)10-26(19)16-4-5-29-11-16/h6-8,10,16H,4-5,9,11H2,1-3H3,(H,24,27)(H,25,28)/t16-/m1/s1
InChIKeyYSPNQURDUBKZBQ-MRXNPFEDSA-N
MW458.36 g/mol
LogP3.91
Rot. Bonds4

About 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide

6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide (PubChem CID 54671200) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide
PubChem CID54671200
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)cc3c2c(C)cn3[C@@H]2CCOC2)c(=O)[nH]1
InChIInChI=1S/C22H24BrN3O3/c1-12-6-14(3)25-22(28)18(12)9-24-21(27)17-7-15(23)8-19-20(17)13(2)10-26(19)16-4-5-29-11-16/h6-8,10,16H,4-5,9,11H2,1-3H3,(H,24,27)(H,25,28)/t16-/m1/s1
InChIKeyYSPNQURDUBKZBQ-MRXNPFEDSA-N
XLogP3.91
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
CID 139543605
5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide
CID 130460089
7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-oxo-1H-quinoline-5-carboxamide
CID 164522603
5-bromo-3-[[4-[(dimethylamino)methyl]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 163576834
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 135564153
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-propan-2-ylbenzamide
CID 90151374
1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide
CID 123591063
6-bromo-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 67467622
3-bromo-5-(cyclopentylmethylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide
CID 90150861
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethynyl]benzamide
CID 90143767
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid
CID 54670078

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide?
The IUPAC name of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide (CID 54671200) is 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Br)cc3c2c(C)cn3[C@@H]2CCOC2)c(=O)[nH]1.
What is the InChIKey of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide?
The InChIKey is YSPNQURDUBKZBQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-12-6-14(3)25-22(28)18(12)9-24-21(27)17-7-15(23)8-19-20(17)13(2)10-26(19)16-4-5-29-11-16/h6-8,10,16H,4-5,9,11H2,1-3H3,(H,24,27)(H,25,28)/t16-/m1/s1.
What are the key properties of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide?
6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide is sourced from PubChem (CID 54671200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).