[3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium

C30H33ClN4O6 — CID 21143766

IUPAC[3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium
SMILESCOc1cc2cc(C(=O)N3CC(CCl)c4ccc([N+](C)(C)Cc5ccc(N([O-])O)cc5)cc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C30H33ClN4O6/c1-35(2,17-18-6-8-21(9-7-18)34(37)38)22-10-11-23-20(15-31)16-33(25(23)14-22)30(36)24-12-19-13-26(39-3)28(40-4)29(41-5)27(19)32-24/h6-14,20,32,37H,15-17H2,1-5H3
InChIKeyUZBFMJPGIOKBHU-UHFFFAOYSA-N
MW581.07 g/mol
LogP5.64
Rot. Bonds9

About [3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium

[3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium (PubChem CID 21143766) has the molecular formula C30H33ClN4O6 and a molecular weight of 581.07 g/mol. Its IUPAC name is [3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Name[3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium
PubChem CID21143766
Molecular FormulaC30H33ClN4O6
Molecular Weight581.07 g/mol
Exact Mass580.21
IUPAC Name[3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium
SMILESCOc1cc2cc(C(=O)N3CC(CCl)c4ccc([N+](C)(C)Cc5ccc(N([O-])O)cc5)cc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C30H33ClN4O6/c1-35(2,17-18-6-8-21(9-7-18)34(37)38)22-10-11-23-20(15-31)16-33(25(23)14-22)30(36)24-12-19-13-26(39-3)28(40-4)29(41-5)27(19)32-24/h6-14,20,32,37H,15-17H2,1-5H3
InChIKeyUZBFMJPGIOKBHU-UHFFFAOYSA-N
XLogP5.64
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium?
The IUPAC name of [3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium (CID 21143766) is [3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium.
What is the SMILES notation for [3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium?
The canonical SMILES for [3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium is COc1cc2cc(C(=O)N3CC(CCl)c4ccc([N+](C)(C)Cc5ccc(N([O-])O)cc5)cc43)[nH]c2c(OC)c1OC.
What is the InChIKey of [3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium?
The InChIKey is UZBFMJPGIOKBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O6/c1-35(2,17-18-6-8-21(9-7-18)34(37)38)22-10-11-23-20(15-31)16-33(25(23)14-22)30(36)24-12-19-13-26(39-3)28(40-4)29(41-5)27(19)32-24/h6-14,20,32,37H,15-17H2,1-5H3.
What are the key properties of [3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium?
[3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium has a molecular weight of 581.07 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-[[4-[hydroxy(oxido)amino]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 21143766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).