2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one

C20H24N4O5S — CID 91923682

IUPAC2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one
SMILESCOc1ccc2[nH]c(C(=O)N3CCN4CCS(=O)(=O)N(C5CC5)C(=O)C4C3)cc2c1
InChIInChI=1S/C20H24N4O5S/c1-29-15-4-5-16-13(10-15)11-17(21-16)19(25)23-7-6-22-8-9-30(27,28)24(14-2-3-14)20(26)18(22)12-23/h4-5,10-11,14,18,21H,2-3,6-9,12H2,1H3
InChIKeyNUXGRUZFDFMHFY-UHFFFAOYSA-N
MW432.50 g/mol
LogP0.64
Rot. Bonds3

About 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one

2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one (PubChem CID 91923682) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one.

Molecular Properties

Compound Name2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one
PubChem CID91923682
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one
SMILESCOc1ccc2[nH]c(C(=O)N3CCN4CCS(=O)(=O)N(C5CC5)C(=O)C4C3)cc2c1
InChIInChI=1S/C20H24N4O5S/c1-29-15-4-5-16-13(10-15)11-17(21-16)19(25)23-7-6-22-8-9-30(27,28)24(14-2-3-14)20(26)18(22)12-23/h4-5,10-11,14,18,21H,2-3,6-9,12H2,1H3
InChIKeyNUXGRUZFDFMHFY-UHFFFAOYSA-N
XLogP0.64
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one with MolForge

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Related Compounds

(3,5-dimethylphenyl)-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013228
(3,4-dimethylphenyl)-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013211
(5-methoxy-1H-indol-2-yl)-[3-(2-methylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 110257772
2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 154567698
[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-(5-methyl-1H-indol-2-yl)methanone
CID 98741991
(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)-(5-methyl-1H-indol-2-yl)methanone
CID 50958229
(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone
CID 68680952
(5-methoxy-1H-indol-2-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91794700
(9aS)-2-(5-methoxy-1-methylindole-2-carbonyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95119899
(5-methoxy-1H-indol-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 67867873
1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 171911779
(5-methoxy-1H-indol-2-yl)-(2-pyridin-3-ylmorpholin-4-yl)methanone
CID 91797517

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one?
The IUPAC name of 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one (CID 91923682) is 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one.
What is the SMILES notation for 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one?
The canonical SMILES for 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one is COc1ccc2[nH]c(C(=O)N3CCN4CCS(=O)(=O)N(C5CC5)C(=O)C4C3)cc2c1.
What is the InChIKey of 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one?
The InChIKey is NUXGRUZFDFMHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-29-15-4-5-16-13(10-15)11-17(21-16)19(25)23-7-6-22-8-9-30(27,28)24(14-2-3-14)20(26)18(22)12-23/h4-5,10-11,14,18,21H,2-3,6-9,12H2,1H3.
What are the key properties of 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one?
2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one has a molecular weight of 432.50 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-9-(5-methoxy-1H-indole-2-carbonyl)-3,3-dioxo-4,5,7,8,10,10a-hexahydropyrazino[2,1-d][1,2,5]thiadiazepin-1-one is sourced from PubChem (CID 91923682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).