1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone

C24H24N6O — CID 123372533

IUPAC1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone
SMILESO=C(c1cccc2[nH]ccc12)N1CCCC2C3CC3N(c3ncnc4[nH]ccc34)CC21
InChIInChI=1S/C24H24N6O/c31-24(16-3-1-5-19-14(16)6-8-25-19)29-10-2-4-15-18-11-20(18)30(12-21(15)29)23-17-7-9-26-22(17)27-13-28-23/h1,3,5-9,13,15,18,20-21,25H,2,4,10-12H2,(H,26,27,28)
InChIKeySHGPQBBEENGJFE-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.57
Rot. Bonds2

About 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone

1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone (PubChem CID 123372533) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone.

Molecular Properties

Compound Name1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone
PubChem CID123372533
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone
SMILESO=C(c1cccc2[nH]ccc12)N1CCCC2C3CC3N(c3ncnc4[nH]ccc34)CC21
InChIInChI=1S/C24H24N6O/c31-24(16-3-1-5-19-14(16)6-8-25-19)29-10-2-4-15-18-11-20(18)30(12-21(15)29)23-17-7-9-26-22(17)27-13-28-23/h1,3,5-9,13,15,18,20-21,25H,2,4,10-12H2,(H,26,27,28)
InChIKeySHGPQBBEENGJFE-UHFFFAOYSA-N
XLogP3.57
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone with MolForge

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Related Compounds

[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone
CID 56967447
1H-indol-4-yl-(2-methylpiperidin-1-yl)methanone
CID 43582305
1H-indol-4-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75446127
4-(2-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 67251949
(2S)-1-(1H-indole-4-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 96569369
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone
CID 56967143
[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone
CID 56967258
[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone
CID 116635844
(2-ethylazepan-1-yl)-(1H-indol-4-yl)methanone
CID 115672309
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774
1H-indol-4-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 60958650
1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79490163

Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone?
The IUPAC name of 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone (CID 123372533) is 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone.
What is the SMILES notation for 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone?
The canonical SMILES for 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone is O=C(c1cccc2[nH]ccc12)N1CCCC2C3CC3N(c3ncnc4[nH]ccc34)CC21.
What is the InChIKey of 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone?
The InChIKey is SHGPQBBEENGJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c31-24(16-3-1-5-19-14(16)6-8-25-19)29-10-2-4-15-18-11-20(18)30(12-21(15)29)23-17-7-9-26-22(17)27-13-28-23/h1,3,5-9,13,15,18,20-21,25H,2,4,10-12H2,(H,26,27,28).
What are the key properties of 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone?
1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone has a molecular weight of 412.50 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone is sourced from PubChem (CID 123372533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).