2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride

C27H29ClN4O — CID 51051408

IUPAC2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride
SMILESCCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1O.[Cl-]
InChIInChI=1S/C27H28N4O.ClH/c1-4-31(5-2)17-18-14-15-19(16-24(18)32)28-25-21-11-7-9-13-23(21)30(3)27-20-10-6-8-12-22(20)29-26(25)27;/h6-16H,4-5,17H2,1-3H3,(H2,28,29,32);1H
InChIKeyWVPCEQDWJHUGPJ-UHFFFAOYSA-N
MW461.01 g/mol
LogP2.59
Rot. Bonds6

About 2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride

2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride (PubChem CID 51051408) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride.

Molecular Properties

Compound Name2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride
PubChem CID51051408
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride
SMILESCCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1O.[Cl-]
InChIInChI=1S/C27H28N4O.ClH/c1-4-31(5-2)17-18-14-15-19(16-24(18)32)28-25-21-11-7-9-13-23(21)30(3)27-20-10-6-8-12-22(20)29-26(25)27;/h6-16H,4-5,17H2,1-3H3,(H2,28,29,32);1H
InChIKeyWVPCEQDWJHUGPJ-UHFFFAOYSA-N
XLogP2.59
TPSA55.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride?
The IUPAC name of 2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride (CID 51051408) is 2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride.
What is the SMILES notation for 2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride?
The canonical SMILES for 2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride is CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1O.[Cl-].
What is the InChIKey of 2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride?
The InChIKey is WVPCEQDWJHUGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O.ClH/c1-4-31(5-2)17-18-14-15-19(16-24(18)32)28-25-21-11-7-9-13-23(21)30(3)27-20-10-6-8-12-22(20)29-26(25)27;/h6-16H,4-5,17H2,1-3H3,(H2,28,29,32);1H.
What are the key properties of 2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride?
2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride has a molecular weight of 461.01 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-5-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]phenol chloride is sourced from PubChem (CID 51051408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).