N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide

C27H27BrN4O2 — CID 11504558

IUPACN-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide
SMILESO=C(Cc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(c1)c(Br)nn2CCN1CCCC1
InChIInChI=1S/C27H27BrN4O2/c28-27-24-19-21(10-13-25(24)32(30-27)17-16-31-14-4-5-15-31)29-26(33)18-20-8-11-23(12-9-20)34-22-6-2-1-3-7-22/h1-3,6-13,19H,4-5,14-18H2,(H,29,33)
InChIKeyIBTXQIDMDFUCCC-UHFFFAOYSA-N
MW519.44 g/mol
LogP5.87
Rot. Bonds8

About N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide

N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide (PubChem CID 11504558) has the molecular formula C27H27BrN4O2 and a molecular weight of 519.44 g/mol. Its IUPAC name is N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide
PubChem CID11504558
Molecular FormulaC27H27BrN4O2
Molecular Weight519.44 g/mol
Exact Mass518.13
IUPAC NameN-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide
SMILESO=C(Cc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(c1)c(Br)nn2CCN1CCCC1
InChIInChI=1S/C27H27BrN4O2/c28-27-24-19-21(10-13-25(24)32(30-27)17-16-31-14-4-5-15-31)29-26(33)18-20-8-11-23(12-9-20)34-22-6-2-1-3-7-22/h1-3,6-13,19H,4-5,14-18H2,(H,29,33)
InChIKeyIBTXQIDMDFUCCC-UHFFFAOYSA-N
XLogP5.87
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-phenoxyphenyl)-N-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]acetamide
CID 11517811
2-(4-phenylmethoxyphenyl)-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide
CID 11775399
1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
CID 11396908
2-(4-hydroxyphenyl)-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide
CID 22036603
3-bromo-1-(2-piperidin-1-ylethyl)indazole
CID 23324109
2-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide
CID 11213617
2-(azepan-1-yl)-N-(4-phenoxyphenyl)acetamide chloride
CID 53350713
N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-2-(4-phenylmethoxyphenyl)acetamide
CID 16718779
N-(4-phenoxyphenyl)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 110386672
3-piperidin-1-ylpropyl N-(4-phenoxyphenyl)carbamate
CID 11035624
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenoxy]phenyl]acetamide
CID 647483
1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 12972944

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide?
The IUPAC name of N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide (CID 11504558) is N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide?
The canonical SMILES for N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide is O=C(Cc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(c1)c(Br)nn2CCN1CCCC1.
What is the InChIKey of N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide?
The InChIKey is IBTXQIDMDFUCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O2/c28-27-24-19-21(10-13-25(24)32(30-27)17-16-31-14-4-5-15-31)29-26(33)18-20-8-11-23(12-9-20)34-22-6-2-1-3-7-22/h1-3,6-13,19H,4-5,14-18H2,(H,29,33).
What are the key properties of N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide?
N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide has a molecular weight of 519.44 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 11504558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).