(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

C26H21N3O5 — CID 10389289

IUPAC(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
SMILESCOc1cc2cc(C(=O)N3C[C@H]4CC45C3=CC(=O)c3ccc(C#N)cc35)[nH]c2c(OC)c1OC
InChIInChI=1S/C26H21N3O5/c1-32-20-8-14-7-18(28-22(14)24(34-3)23(20)33-2)25(31)29-12-15-10-26(15)17-6-13(11-27)4-5-16(17)19(30)9-21(26)29/h4-9,15,28H,10,12H2,1-3H3/t15-,26?/m1/s1
InChIKeyCYFRMSZZXCTBTR-GJNAARLKSA-N
MW455.47 g/mol
LogP3.56
Rot. Bonds4

About (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

(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 (PubChem CID 10389289) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10389289
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name(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
SMILESCOc1cc2cc(C(=O)N3C[C@H]4CC45C3=CC(=O)c3ccc(C#N)cc35)[nH]c2c(OC)c1OC
InChIInChI=1S/C26H21N3O5/c1-32-20-8-14-7-18(28-22(14)24(34-3)23(20)33-2)25(31)29-12-15-10-26(15)17-6-13(11-27)4-5-16(17)19(30)9-21(26)29/h4-9,15,28H,10,12H2,1-3H3/t15-,26?/m1/s1
InChIKeyCYFRMSZZXCTBTR-GJNAARLKSA-N
XLogP3.56
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
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
(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
(1S,13R)-11-(1H-benzo[f]indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 101120750
(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile
CID 10648820
5-hydroxy-2-[5-hydroxy-4-methoxy-2-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
CID 14958892
methyl (1S,12R)-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 23628877
(13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 11211318
S-methyl 5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
CID 74071867
methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 100990081
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-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 170391443

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(C(=O)N3C[C@H]4CC45C3=CC(=O)c3ccc(C#N)cc35)[nH]c2c(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is CYFRMSZZXCTBTR-GJNAARLKSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-32-20-8-14-7-18(28-22(14)24(34-3)23(20)33-2)25(31)29-12-15-10-26(15)17-6-13(11-27)4-5-16(17)19(30)9-21(26)29/h4-9,15,28H,10,12H2,1-3H3/t15-,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10389289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).