3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid

C47H49N9O5 — CID 157190573

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1Cc1cncnc1.Cc1cc(C)c(CCC(=O)c2c(C)n(Cc3cncnc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1
InChIInChI=1S/C24H24N4O2.C15H13N3O2.C8H12N2O/c1-15-10-16(2)27-24(30)19(15)8-9-22(29)23-17(3)28(13-18-11-25-14-26-12-18)21-7-5-4-6-20(21)23;1-10-14(15(19)20)12-4-2-3-5-13(12)18(10)8-11-6-16-9-17-7-11;1-5-3-6(2)10-8(11)7(5)4-9/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,27,30);2-7,9H,8H2,1H3,(H,19,20);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyAPQNLBORJJSEJI-UHFFFAOYSA-N
MW819.97 g/mol
LogP6.85
Rot. Bonds10

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid (PubChem CID 157190573) has the molecular formula C47H49N9O5 and a molecular weight of 819.97 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid
PubChem CID157190573
Molecular FormulaC47H49N9O5
Molecular Weight819.97 g/mol
Exact Mass819.39
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1Cc1cncnc1.Cc1cc(C)c(CCC(=O)c2c(C)n(Cc3cncnc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1
InChIInChI=1S/C24H24N4O2.C15H13N3O2.C8H12N2O/c1-15-10-16(2)27-24(30)19(15)8-9-22(29)23-17(3)28(13-18-11-25-14-26-12-18)21-7-5-4-6-20(21)23;1-10-14(15(19)20)12-4-2-3-5-13(12)18(10)8-11-6-16-9-17-7-11;1-5-3-6(2)10-8(11)7(5)4-9/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,27,30);2-7,9H,8H2,1H3,(H,19,20);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyAPQNLBORJJSEJI-UHFFFAOYSA-N
XLogP6.85
TPSA207.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.97
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid with MolForge

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Related Compounds

1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid
CID 10743377
4-[2-Amino-4-(1-methyl-1H-indol-3-yl)pyrimidin-5-yl]benzoic acid
CID 45269115
2-[[1-(Pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172843497
US11407738, Cmpd No. 512
CID 126623767
US10351558, Example 130
CID 122473191
9-Pyrimidin-2-ylcarbazole-1-carboxylic acid
CID 168269856
(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-20-(2-oxopropyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 177650756
N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 139423237
1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid
CID 140571852
1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid
CID 140571853
1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid
CID 140571854
4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid
CID 142764333

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid (CID 157190573) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid is Cc1c(C(=O)O)c2ccccc2n1Cc1cncnc1.Cc1cc(C)c(CCC(=O)c2c(C)n(Cc3cncnc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid?
The InChIKey is APQNLBORJJSEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.C15H13N3O2.C8H12N2O/c1-15-10-16(2)27-24(30)19(15)8-9-22(29)23-17(3)28(13-18-11-25-14-26-12-18)21-7-5-4-6-20(21)23;1-10-14(15(19)20)12-4-2-3-5-13(12)18(10)8-11-6-16-9-17-7-11;1-5-3-6(2)10-8(11)7(5)4-9/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,27,30);2-7,9H,8H2,1H3,(H,19,20);3H,4,9H2,1-2H3,(H,10,11).
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid has a molecular weight of 819.97 g/mol, XLogP of 6.85, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-(pyrimidin-5-ylmethyl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-(pyrimidin-5-ylmethyl)indole-3-carboxylic acid is sourced from PubChem (CID 157190573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).