(Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

C35H39N3O5 — CID 11664266

IUPAC(Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
SMILESCOc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1.C[C@]12N[C@H](Cc3ccccc31)c1ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H15N.C15H20N2O.C4H4O4/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;1-17-7-3-4-12(17)8-11-10-16-15-6-5-13(18-2)9-14(11)15;5-3(6)1-2-4(7)8/h2-9,15,17H,10H2,1H3;5-6,9-10,12,16H,3-4,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-/t15-,16+;12-;/m11./s1
InChIKeyZLAVCGIYIHCLFW-TZPJXUCVSA-N
MW581.71 g/mol
LogP5.68
Rot. Bonds5

About (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

(Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (PubChem CID 11664266) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
PubChem CID11664266
Molecular FormulaC35H39N3O5
Molecular Weight581.71 g/mol
Exact Mass581.29
IUPAC Name(Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
SMILESCOc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1.C[C@]12N[C@H](Cc3ccccc31)c1ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H15N.C15H20N2O.C4H4O4/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;1-17-7-3-4-12(17)8-11-10-16-15-6-5-13(18-2)9-14(11)15;5-3(6)1-2-4(7)8/h2-9,15,17H,10H2,1H3;5-6,9-10,12,16H,3-4,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-/t15-,16+;12-;/m11./s1
InChIKeyZLAVCGIYIHCLFW-TZPJXUCVSA-N
XLogP5.68
TPSA114.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene with MolForge

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Related Compounds

5-methoxy-3-[(1-methylazetidin-2-yl)methyl]-1H-indole
CID 19970245
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(Z)-but-2-enedioic acid
CID 46195791
5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789
2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione
CID 22875366
1-(2-methoxyphenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
CID 23003773
2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one
CID 176854861
3-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854871
3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride
CID 131720346
1-[(5-methoxy-1H-indol-3-yl)methyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 97045189
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
formaldehyde;4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine
CID 177026451
3-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854734

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The IUPAC name of (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (CID 11664266) is (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene.
What is the SMILES notation for (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The canonical SMILES for (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene is COc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1.C[C@]12N[C@H](Cc3ccccc31)c1ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The InChIKey is ZLAVCGIYIHCLFW-TZPJXUCVSA-N. The full InChI is InChI=1S/C16H15N.C15H20N2O.C4H4O4/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;1-17-7-3-4-12(17)8-11-10-16-15-6-5-13(18-2)9-14(11)15;5-3(6)1-2-4(7)8/h2-9,15,17H,10H2,1H3;5-6,9-10,12,16H,3-4,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-/t15-,16+;12-;/m11./s1.
What are the key properties of (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
(Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene has a molecular weight of 581.71 g/mol, XLogP of 5.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 11664266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).