2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid

C33H29N3O3 — CID 70104325

IUPAC2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1ccc2cc(-c3ccccc3C(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C33H29N3O3/c37-32(35-20-18-34(19-21-35)27-9-2-1-3-10-27)30-13-7-6-11-28(30)24-14-15-31-25(22-24)16-17-36(31)23-26-8-4-5-12-29(26)33(38)39/h1-17,22H,18-21,23H2,(H,38,39)
InChIKeyWOYNHFKUIJXNCS-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.02
Rot. Bonds6

About 2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid

2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid (PubChem CID 70104325) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid
PubChem CID70104325
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Name2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1ccc2cc(-c3ccccc3C(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C33H29N3O3/c37-32(35-20-18-34(19-21-35)27-9-2-1-3-10-27)30-13-7-6-11-28(30)24-14-15-31-25(22-24)16-17-36(31)23-26-8-4-5-12-29(26)33(38)39/h1-17,22H,18-21,23H2,(H,38,39)
InChIKeyWOYNHFKUIJXNCS-UHFFFAOYSA-N
XLogP6.02
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63880241
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
[4-(4-aminophenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 17234149
[4-[4-(furan-2-yl)phenyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 168527219
2-[(6-chloroindol-1-yl)methyl]benzoic acid
CID 43473250
2-[(6-bromoindol-1-yl)methyl]benzoic acid
CID 62047229
2-[2-(4-phenylpiperazine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517823
1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid
CID 63748946
[2-(2-chlorophenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1023295
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
(2-benzylsulfanylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 2997168
2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide
CID 169368068

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid (CID 70104325) is 2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1Cn1ccc2cc(-c3ccccc3C(=O)N3CCN(c4ccccc4)CC3)ccc21.
What is the InChIKey of 2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is WOYNHFKUIJXNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3/c37-32(35-20-18-34(19-21-35)27-9-2-1-3-10-27)30-13-7-6-11-28(30)24-14-15-31-25(22-24)16-17-36(31)23-26-8-4-5-12-29(26)33(38)39/h1-17,22H,18-21,23H2,(H,38,39).
What are the key properties of 2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid?
2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 515.61 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-phenylpiperazine-1-carbonyl)phenyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 70104325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).