methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate

C27H32N2O5 — CID 71473583

IUPACmethyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate
SMILESCOC(=O)C(N)Cc1cn(C2=C(C)C(=O)C(=O)C([C@H](C)CCC=C(C)C)=C2O)c2ccccc12
InChIInChI=1S/C27H32N2O5/c1-15(2)9-8-10-16(3)22-25(31)23(17(4)24(30)26(22)32)29-14-18(13-20(28)27(33)34-5)19-11-6-7-12-21(19)29/h6-7,9,11-12,14,16,20,31H,8,10,13,28H2,1-5H3/t16-,20?/m1/s1
InChIKeyFLOTVTFPNVDBLN-QRIPLOBPSA-N
MW464.56 g/mol
LogP4.26
Rot. Bonds8

About methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate

methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate (PubChem CID 71473583) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate
PubChem CID71473583
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namemethyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate
SMILESCOC(=O)C(N)Cc1cn(C2=C(C)C(=O)C(=O)C([C@H](C)CCC=C(C)C)=C2O)c2ccccc12
InChIInChI=1S/C27H32N2O5/c1-15(2)9-8-10-16(3)22-25(31)23(17(4)24(30)26(22)32)29-14-18(13-20(28)27(33)34-5)19-11-6-7-12-21(19)29/h6-7,9,11-12,14,16,20,31H,8,10,13,28H2,1-5H3/t16-,20?/m1/s1
InChIKeyFLOTVTFPNVDBLN-QRIPLOBPSA-N
XLogP4.26
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate (CID 71473583) is methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate is COC(=O)C(N)Cc1cn(C2=C(C)C(=O)C(=O)C([C@H](C)CCC=C(C)C)=C2O)c2ccccc12.
What is the InChIKey of methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate?
The InChIKey is FLOTVTFPNVDBLN-QRIPLOBPSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-15(2)9-8-10-16(3)22-25(31)23(17(4)24(30)26(22)32)29-14-18(13-20(28)27(33)34-5)19-11-6-7-12-21(19)29/h6-7,9,11-12,14,16,20,31H,8,10,13,28H2,1-5H3/t16-,20?/m1/s1.
What are the key properties of methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate?
methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate has a molecular weight of 464.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate is sourced from PubChem (CID 71473583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).