N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide

C31H38N6O4 — CID 4503012

IUPACN,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide
SMILESCc1ccc2c(c1)c(/N=N/C(=O)CCCC(=O)/N=N/c1c(O)n(CC(C)C)c3ccc(C)cc13)c(O)n2CC(C)C
InChIInChI=1S/C31H38N6O4/c1-18(2)16-36-24-12-10-20(5)14-22(24)28(30(36)40)34-32-26(38)8-7-9-27(39)33-35-29-23-15-21(6)11-13-25(23)37(31(29)41)17-19(3)4/h10-15,18-19,40-41H,7-9,16-17H2,1-6H3/b34-32+,35-33+
InChIKeyMSGSWHAPGZBYQV-XUXOKTBYSA-N
MW558.68 g/mol
LogP8.03
Rot. Bonds10

About N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide

N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide (PubChem CID 4503012) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide
PubChem CID4503012
Molecular FormulaC31H38N6O4
Molecular Weight558.68 g/mol
Exact Mass558.30
IUPAC NameN,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide
SMILESCc1ccc2c(c1)c(/N=N/C(=O)CCCC(=O)/N=N/c1c(O)n(CC(C)C)c3ccc(C)cc13)c(O)n2CC(C)C
InChIInChI=1S/C31H38N6O4/c1-18(2)16-36-24-12-10-20(5)14-22(24)28(30(36)40)34-32-26(38)8-7-9-27(39)33-35-29-23-15-21(6)11-13-25(23)37(31(29)41)17-19(3)4/h10-15,18-19,40-41H,7-9,16-17H2,1-6H3/b34-32+,35-33+
InChIKeyMSGSWHAPGZBYQV-XUXOKTBYSA-N
XLogP8.03
TPSA133.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide?
The IUPAC name of N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide (CID 4503012) is N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide.
What is the SMILES notation for N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide?
The canonical SMILES for N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide is Cc1ccc2c(c1)c(/N=N/C(=O)CCCC(=O)/N=N/c1c(O)n(CC(C)C)c3ccc(C)cc13)c(O)n2CC(C)C.
What is the InChIKey of N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide?
The InChIKey is MSGSWHAPGZBYQV-XUXOKTBYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-18(2)16-36-24-12-10-20(5)14-22(24)28(30(36)40)34-32-26(38)8-7-9-27(39)33-35-29-23-15-21(6)11-13-25(23)37(31(29)41)17-19(3)4/h10-15,18-19,40-41H,7-9,16-17H2,1-6H3/b34-32+,35-33+.
What are the key properties of N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide?
N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide has a molecular weight of 558.68 g/mol, XLogP of 8.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]imino]pentanediamide is sourced from PubChem (CID 4503012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).