2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C21H18ClN5O2 — CID 118726365

IUPAC2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccccc4c2Cl)C3=O)cn1
InChIInChI=1S/C21H18ClN5O2/c1-13-10-26(12-23-13)17-6-7-18-20(28)25(8-9-27(18)21(17)29)11-16-19(22)14-4-2-3-5-15(14)24-16/h2-7,10,12,24H,8-9,11H2,1H3
InChIKeySGTHQYCRONMHFS-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.13
Rot. Bonds3

About 2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118726365) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID118726365
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccccc4c2Cl)C3=O)cn1
InChIInChI=1S/C21H18ClN5O2/c1-13-10-26(12-23-13)17-6-7-18-20(28)25(8-9-27(18)21(17)29)11-16-19(22)14-4-2-3-5-15(14)24-16/h2-7,10,12,24H,8-9,11H2,1H3
InChIKeySGTHQYCRONMHFS-UHFFFAOYSA-N
XLogP3.13
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Histidyltryptophyldiketopiperazine
CID 24066854
Acetamido deriv. 12
CID 6539894
Acetamido deriv. 13
CID 6539895
Psb-KD107
CID 44437220
2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide
CID 156027237
Aminopyrimidine deriv. 10
CID 6539888
Ac-His-DPhe(pCl)-Arg-Trp-NH2
CID 25108215
2-[[1-(2-chlorophenyl)indol-6-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide
CID 137646229
3-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
CID 11477894
1h-Indole-2-carboxamide,5-chloro-n-[5-(1h-imidazol-1-yl)pentyl]-
CID 13752979
1h-Indole-2-carboxamide,5-chloro-n-[8-(1h-imidazol-1-yl)octyl]-
CID 13752980
1h-Indole-2-carboxamide,5-chloro-n-[3-(1h-imidazol-1-yl)butyl]-
CID 13752983

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118726365) is 2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccccc4c2Cl)C3=O)cn1.
What is the InChIKey of 2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is SGTHQYCRONMHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-13-10-26(12-23-13)17-6-7-18-20(28)25(8-9-27(18)21(17)29)11-16-19(22)14-4-2-3-5-15(14)24-16/h2-7,10,12,24H,8-9,11H2,1H3.
What are the key properties of 2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 407.86 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118726365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).