N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide

C33H31BrN4O — CID 166401452

IUPACN-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide
SMILESO=C(Nc1cc(Br)ccc1CN1CCN(Cc2ccccc2)CC1)c1ccc(-n2ccc3ccccc32)cc1
InChIInChI=1S/C33H31BrN4O/c34-29-13-10-28(24-37-20-18-36(19-21-37)23-25-6-2-1-3-7-25)31(22-29)35-33(39)27-11-14-30(15-12-27)38-17-16-26-8-4-5-9-32(26)38/h1-17,22H,18-21,23-24H2,(H,35,39)
InChIKeyFCGDEQRFLPRZJG-UHFFFAOYSA-N
MW579.54 g/mol
LogP6.96
Rot. Bonds7

About N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide

N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide (PubChem CID 166401452) has the molecular formula C33H31BrN4O and a molecular weight of 579.54 g/mol. Its IUPAC name is N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide
PubChem CID166401452
Molecular FormulaC33H31BrN4O
Molecular Weight579.54 g/mol
Exact Mass578.17
IUPAC NameN-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide
SMILESO=C(Nc1cc(Br)ccc1CN1CCN(Cc2ccccc2)CC1)c1ccc(-n2ccc3ccccc32)cc1
InChIInChI=1S/C33H31BrN4O/c34-29-13-10-28(24-37-20-18-36(19-21-37)23-25-6-2-1-3-7-25)31(22-29)35-33(39)27-11-14-30(15-12-27)38-17-16-26-8-4-5-9-32(26)38/h1-17,22H,18-21,23-24H2,(H,35,39)
InChIKeyFCGDEQRFLPRZJG-UHFFFAOYSA-N
XLogP6.96
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-2-bromo-5-methylsulfonylbenzamide
CID 166346340
N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]naphthalene-1-carboxamide
CID 11496999
N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide
CID 11699253
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-bromophenyl)benzamide
CID 43919510
N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide
CID 167845699
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
N-[4-(4-benzylpiperazin-1-yl)sulfonyl-2-fluorophenyl]-4-chlorobenzamide
CID 18892684
[2-[[4-(azetidin-1-ylmethyl)benzoyl]amino]phenyl]carbamic acid
CID 135156525
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
CID 38817450
N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide
CID 59108382
N-(3,3-dimethylbutyl)-4-indol-1-ylbenzamide
CID 11023651
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
CID 4500692

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide?
The IUPAC name of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide (CID 166401452) is N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide.
What is the SMILES notation for N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide?
The canonical SMILES for N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide is O=C(Nc1cc(Br)ccc1CN1CCN(Cc2ccccc2)CC1)c1ccc(-n2ccc3ccccc32)cc1.
What is the InChIKey of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide?
The InChIKey is FCGDEQRFLPRZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN4O/c34-29-13-10-28(24-37-20-18-36(19-21-37)23-25-6-2-1-3-7-25)31(22-29)35-33(39)27-11-14-30(15-12-27)38-17-16-26-8-4-5-9-32(26)38/h1-17,22H,18-21,23-24H2,(H,35,39).
What are the key properties of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide?
N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide has a molecular weight of 579.54 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-indol-1-ylbenzamide is sourced from PubChem (CID 166401452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).