5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol

C21H23BrN2O3 — CID 135575141

IUPAC5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol
SMILESCc1ccc(C(C)C)c(OCCn2c(O)c(N=O)c3cc(Br)cc(C)c32)c1
InChIInChI=1S/C21H23BrN2O3/c1-12(2)16-6-5-13(3)9-18(16)27-8-7-24-20-14(4)10-15(22)11-17(20)19(23-26)21(24)25/h5-6,9-12,25H,7-8H2,1-4H3
InChIKeyMKQUGFVLNXBBQF-UHFFFAOYSA-N
MW431.33 g/mol
LogP6.33
Rot. Bonds6

About 5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol

5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol (PubChem CID 135575141) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol.

Molecular Properties

Compound Name5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol
PubChem CID135575141
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol
SMILESCc1ccc(C(C)C)c(OCCn2c(O)c(N=O)c3cc(Br)cc(C)c32)c1
InChIInChI=1S/C21H23BrN2O3/c1-12(2)16-6-5-13(3)9-18(16)27-8-7-24-20-14(4)10-15(22)11-17(20)19(23-26)21(24)25/h5-6,9-12,25H,7-8H2,1-4H3
InChIKeyMKQUGFVLNXBBQF-UHFFFAOYSA-N
XLogP6.33
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol
CID 135575192
5-bromo-7-methyl-3-nitroso-1-[(2-pentoxyphenyl)methyl]indol-2-ol
CID 135575114
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3823384
2-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid
CID 2935561
N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20989155
4-methyl-N-[1-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967216
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 135576961
3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
CID 18884389
methyl N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]carbamate
CID 4280995
3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 2219754
4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009411

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol?
The IUPAC name of 5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol (CID 135575141) is 5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol.
What is the SMILES notation for 5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol?
The canonical SMILES for 5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol is Cc1ccc(C(C)C)c(OCCn2c(O)c(N=O)c3cc(Br)cc(C)c32)c1.
What is the InChIKey of 5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol?
The InChIKey is MKQUGFVLNXBBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-12(2)16-6-5-13(3)9-18(16)27-8-7-24-20-14(4)10-15(22)11-17(20)19(23-26)21(24)25/h5-6,9-12,25H,7-8H2,1-4H3.
What are the key properties of 5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol?
5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol has a molecular weight of 431.33 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol is sourced from PubChem (CID 135575141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).