2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate

C22H33N5O2S — CID 166940716

IUPAC2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate
SMILESCc1ccc2[nH]c(C(=O)OCC(C)C)c(/C(N)=C/N(N)CC3CCN(S)CC3)c2c1
InChIInChI=1S/C22H33N5O2S/c1-14(2)13-29-22(28)21-20(17-10-15(3)4-5-19(17)25-21)18(23)12-26(24)11-16-6-8-27(30)9-7-16/h4-5,10,12,14,16,25,30H,6-9,11,13,23-24H2,1-3H3/b18-12-
InChIKeyHGSOPCUABAYTSP-PDGQHHTCSA-N
MW431.61 g/mol
LogP3.28
Rot. Bonds7

About 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate

2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate (PubChem CID 166940716) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate
PubChem CID166940716
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Name2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate
SMILESCc1ccc2[nH]c(C(=O)OCC(C)C)c(/C(N)=C/N(N)CC3CCN(S)CC3)c2c1
InChIInChI=1S/C22H33N5O2S/c1-14(2)13-29-22(28)21-20(17-10-15(3)4-5-19(17)25-21)18(23)12-26(24)11-16-6-8-27(30)9-7-16/h4-5,10,12,14,16,25,30H,6-9,11,13,23-24H2,1-3H3/b18-12-
InChIKeyHGSOPCUABAYTSP-PDGQHHTCSA-N
XLogP3.28
TPSA100.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate (CID 166940716) is 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate is Cc1ccc2[nH]c(C(=O)OCC(C)C)c(/C(N)=C/N(N)CC3CCN(S)CC3)c2c1.
What is the InChIKey of 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate?
The InChIKey is HGSOPCUABAYTSP-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-14(2)13-29-22(28)21-20(17-10-15(3)4-5-19(17)25-21)18(23)12-26(24)11-16-6-8-27(30)9-7-16/h4-5,10,12,14,16,25,30H,6-9,11,13,23-24H2,1-3H3/b18-12-.
What are the key properties of 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate?
2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate has a molecular weight of 431.61 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 166940716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).