5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid

C22H31N3O5 — CID 168757473

IUPAC5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid
SMILESCOc1ccc(C23CC/C(=N/NC(=O)CCCC(=O)O)CC2N(C)CC3)cc1OC
InChIInChI=1S/C22H31N3O5/c1-25-12-11-22(15-7-8-17(29-2)18(13-15)30-3)10-9-16(14-19(22)25)23-24-20(26)5-4-6-21(27)28/h7-8,13,19H,4-6,9-12,14H2,1-3H3,(H,24,26)(H,27,28)/b23-16-
InChIKeyPZNQRXIWJHGDKG-KQWNVCNZSA-N
MW417.51 g/mol
LogP2.56
Rot. Bonds8

About 5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid

5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid (PubChem CID 168757473) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid
PubChem CID168757473
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid
SMILESCOc1ccc(C23CC/C(=N/NC(=O)CCCC(=O)O)CC2N(C)CC3)cc1OC
InChIInChI=1S/C22H31N3O5/c1-25-12-11-22(15-7-8-17(29-2)18(13-15)30-3)10-9-16(14-19(22)25)23-24-20(26)5-4-6-21(27)28/h7-8,13,19H,4-6,9-12,14H2,1-3H3,(H,24,26)(H,27,28)/b23-16-
InChIKeyPZNQRXIWJHGDKG-KQWNVCNZSA-N
XLogP2.56
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea
CID 174066678
1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea
CID 174066648
N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine
CID 174066668
3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066587
N-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-5-chloropentanamide
CID 171567453
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
(Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 168757514
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
(3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066681
(3aS,7aS)-3a-(3-butoxy-4-methoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 176509980
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid?
The IUPAC name of 5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid (CID 168757473) is 5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid is COc1ccc(C23CC/C(=N/NC(=O)CCCC(=O)O)CC2N(C)CC3)cc1OC.
What is the InChIKey of 5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid?
The InChIKey is PZNQRXIWJHGDKG-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-25-12-11-22(15-7-8-17(29-2)18(13-15)30-3)10-9-16(14-19(22)25)23-24-20(26)5-4-6-21(27)28/h7-8,13,19H,4-6,9-12,14H2,1-3H3,(H,24,26)(H,27,28)/b23-16-.
What are the key properties of 5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid?
5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid has a molecular weight of 417.51 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid is sourced from PubChem (CID 168757473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).