6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide

C25H41N5O4S — CID 118287794

IUPAC6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide
SMILESCCc1c(SC)n(C)c2c(CN(C)CCN(C)C(=O)CCCCCNC(=O)CON)c(O)ccc12
InChIInChI=1S/C25H41N5O4S/c1-6-18-19-11-12-21(31)20(24(19)30(4)25(18)35-5)16-28(2)14-15-29(3)23(33)10-8-7-9-13-27-22(32)17-34-26/h11-12,31H,6-10,13-17,26H2,1-5H3,(H,27,32)
InChIKeyKFCIUKVGZPCTJT-UHFFFAOYSA-N
MW507.70 g/mol
LogP2.63
Rot. Bonds15

About 6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide

6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide (PubChem CID 118287794) has the molecular formula C25H41N5O4S and a molecular weight of 507.70 g/mol. Its IUPAC name is 6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide.

Molecular Properties

Compound Name6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide
PubChem CID118287794
Molecular FormulaC25H41N5O4S
Molecular Weight507.70 g/mol
Exact Mass507.29
IUPAC Name6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide
SMILESCCc1c(SC)n(C)c2c(CN(C)CCN(C)C(=O)CCCCCNC(=O)CON)c(O)ccc12
InChIInChI=1S/C25H41N5O4S/c1-6-18-19-11-12-21(31)20(24(19)30(4)25(18)35-5)16-28(2)14-15-29(3)23(33)10-8-7-9-13-27-22(32)17-34-26/h11-12,31H,6-10,13-17,26H2,1-5H3,(H,27,32)
InChIKeyKFCIUKVGZPCTJT-UHFFFAOYSA-N
XLogP2.63
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide?
The IUPAC name of 6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide (CID 118287794) is 6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide.
What is the SMILES notation for 6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide?
The canonical SMILES for 6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide is CCc1c(SC)n(C)c2c(CN(C)CCN(C)C(=O)CCCCCNC(=O)CON)c(O)ccc12.
What is the InChIKey of 6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide?
The InChIKey is KFCIUKVGZPCTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O4S/c1-6-18-19-11-12-21(31)20(24(19)30(4)25(18)35-5)16-28(2)14-15-29(3)23(33)10-8-7-9-13-27-22(32)17-34-26/h11-12,31H,6-10,13-17,26H2,1-5H3,(H,27,32).
What are the key properties of 6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide?
6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide has a molecular weight of 507.70 g/mol, XLogP of 2.63, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminooxyacetyl)amino]-N-[2-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl-methylamino]ethyl]-N-methylhexanamide is sourced from PubChem (CID 118287794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).