3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione

C28H25N3O3 — CID 22850690

IUPAC3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione
SMILESCN1C[C@H]2Cc3c(C4=C(c5cn(C)c6ccccc56)C(=O)OC4=O)c4ccccc4n3C[C@H]2C1
InChIInChI=1S/C28H25N3O3/c1-29-12-16-11-23-24(19-8-4-6-10-22(19)31(23)14-17(16)13-29)26-25(27(32)34-28(26)33)20-15-30(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyKCKJHMOUWDVKPH-IAGOWNOFSA-N
MW451.53 g/mol
LogP3.86
Rot. Bonds2

About 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione

3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione (PubChem CID 22850690) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione.

Molecular Properties

Compound Name3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione
PubChem CID22850690
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione
SMILESCN1C[C@H]2Cc3c(C4=C(c5cn(C)c6ccccc56)C(=O)OC4=O)c4ccccc4n3C[C@H]2C1
InChIInChI=1S/C28H25N3O3/c1-29-12-16-11-23-24(19-8-4-6-10-22(19)31(23)14-17(16)13-29)26-25(27(32)34-28(26)33)20-15-30(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyKCKJHMOUWDVKPH-IAGOWNOFSA-N
XLogP3.86
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione with MolForge

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Related Compounds

methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
2,5-Furandione, 3,4-di-1H-indol-3-yl-
CID 5327652
3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 45264052
Asterridinone (ARD)
CID 385440
Sdccgrch-0000190.P001
CID 44274749
3-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-benzoic acid
CID 44392599
Pyridin-4-ylmethyl 9-pentylcarbazole-3-carboxylate
CID 73355622
Pyridin-2-ylmethyl 9-pentylcarbazole-3-carboxylate
CID 73357166
2-[2-Methyl-1-[1-(2-phenylethyl)piperidin-4-yl]indol-3-yl]acetic acid
CID 44537912
2-(1-(1-Benzylpiperidin-4-YL)-2-methyl-1H-indol-3-YL)acetic acid
CID 45484431
Ethyl 2,2-di(1H-indol-3-yl)propanoate
CID 267110
Colletotryptin F
CID 156582376

Frequently Asked Questions

What is the IUPAC name of 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione?
The IUPAC name of 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione (CID 22850690) is 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione.
What is the SMILES notation for 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione?
The canonical SMILES for 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione is CN1C[C@H]2Cc3c(C4=C(c5cn(C)c6ccccc56)C(=O)OC4=O)c4ccccc4n3C[C@H]2C1.
What is the InChIKey of 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione?
The InChIKey is KCKJHMOUWDVKPH-IAGOWNOFSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-29-12-16-11-23-24(19-8-4-6-10-22(19)31(23)14-17(16)13-29)26-25(27(32)34-28(26)33)20-15-30(2)21-9-5-3-7-18(20)21/h3-10,15-17H,11-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione?
3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione has a molecular weight of 451.53 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione is sourced from PubChem (CID 22850690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).