6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol

C20H18BrN3O4 — CID 174214658

IUPAC6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
SMILESO=Nc1c(-c2c(O)[nH]c3cc(C[C@H](Br)OCCO)ccc23)[nH]c2ccccc12
InChIInChI=1S/C20H18BrN3O4/c21-16(28-8-7-25)10-11-5-6-12-15(9-11)23-20(26)17(12)19-18(24-27)13-3-1-2-4-14(13)22-19/h1-6,9,16,22-23,25-26H,7-8,10H2/t16-/m1/s1
InChIKeyDVPSNMAQZUYKJA-MRXNPFEDSA-N
MW444.29 g/mol
LogP4.69
Rot. Bonds7

About 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol

6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol (PubChem CID 174214658) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol.

Molecular Properties

Compound Name6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
PubChem CID174214658
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
SMILESO=Nc1c(-c2c(O)[nH]c3cc(C[C@H](Br)OCCO)ccc23)[nH]c2ccccc12
InChIInChI=1S/C20H18BrN3O4/c21-16(28-8-7-25)10-11-5-6-12-15(9-11)23-20(26)17(12)19-18(24-27)13-3-1-2-4-14(13)22-19/h1-6,9,16,22-23,25-26H,7-8,10H2/t16-/m1/s1
InChIKeyDVPSNMAQZUYKJA-MRXNPFEDSA-N
XLogP4.69
TPSA110.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol?
The IUPAC name of 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol (CID 174214658) is 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol.
What is the SMILES notation for 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol?
The canonical SMILES for 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol is O=Nc1c(-c2c(O)[nH]c3cc(C[C@H](Br)OCCO)ccc23)[nH]c2ccccc12.
What is the InChIKey of 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol?
The InChIKey is DVPSNMAQZUYKJA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c21-16(28-8-7-25)10-11-5-6-12-15(9-11)23-20(26)17(12)19-18(24-27)13-3-1-2-4-14(13)22-19/h1-6,9,16,22-23,25-26H,7-8,10H2/t16-/m1/s1.
What are the key properties of 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol?
6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol has a molecular weight of 444.29 g/mol, XLogP of 4.69, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-bromo-2-(2-hydroxyethoxy)ethyl]-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol is sourced from PubChem (CID 174214658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).