(1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one

C24H26N2O7 — CID 10599818

IUPAC(1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one
SMILESCOC1=C(C)C(OC)=C2N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)C[C@H]3C[C@@]23C1=O
InChIInChI=1S/C24H26N2O7/c1-11-17(30-3)21-24(22(27)18(11)31-4)9-13(24)10-26(21)23(28)14-7-12-8-15(29-2)19(32-5)20(33-6)16(12)25-14/h7-8,13,25H,9-10H2,1-6H3/t13-,24+/m1/s1
InChIKeyUEHIVYXCERHLJF-OZAJXLCCSA-N
MW454.48 g/mol
LogP3.02
Rot. Bonds6

About (1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one

(1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one (PubChem CID 10599818) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one.

Molecular Properties

Compound Name(1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one
PubChem CID10599818
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one
SMILESCOC1=C(C)C(OC)=C2N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)C[C@H]3C[C@@]23C1=O
InChIInChI=1S/C24H26N2O7/c1-11-17(30-3)21-24(22(27)18(11)31-4)9-13(24)10-26(21)23(28)14-7-12-8-15(29-2)19(32-5)20(33-6)16(12)25-14/h7-8,13,25H,9-10H2,1-6H3/t13-,24+/m1/s1
InChIKeyUEHIVYXCERHLJF-OZAJXLCCSA-N
XLogP3.02
TPSA99.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,12S)-3-(hydroxymethyl)-4-methyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10576055
benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10531041
(13S)-8-oxo-11-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2(7),3,5,9-tetraene-4-carbonitrile
CID 10389289
prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10792011
[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 170391443
methyl 4-hydroxy-8-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 3176
[(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 138716539
methyl 4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 14652904
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 44541632
methyl (2R,8S)-8-bromo-2-methyl-1-oxo-4-phosphonooxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
CID 15508294
methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
CID 10746910
[8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 10746552

Frequently Asked Questions

What is the IUPAC name of (1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one?
The IUPAC name of (1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one (CID 10599818) is (1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one.
What is the SMILES notation for (1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one?
The canonical SMILES for (1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one is COC1=C(C)C(OC)=C2N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)C[C@H]3C[C@@]23C1=O.
What is the InChIKey of (1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one?
The InChIKey is UEHIVYXCERHLJF-OZAJXLCCSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-11-17(30-3)21-24(22(27)18(11)31-4)9-13(24)10-26(21)23(28)14-7-12-8-15(29-2)19(32-5)20(33-6)16(12)25-14/h7-8,13,25H,9-10H2,1-6H3/t13-,24+/m1/s1.
What are the key properties of (1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one?
(1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one has a molecular weight of 454.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one is sourced from PubChem (CID 10599818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).