3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid

C33H37N3O4 — CID 24946221

IUPAC3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid
SMILESCCOC(=O)N1CCN(c2cccc(Cn3c(C(=O)O)c(-c4ccc(C(C)(C)C)cc4)c4ccccc43)c2)CC1
InChIInChI=1S/C33H37N3O4/c1-5-40-32(39)35-19-17-34(18-20-35)26-10-8-9-23(21-26)22-36-28-12-7-6-11-27(28)29(30(36)31(37)38)24-13-15-25(16-14-24)33(2,3)4/h6-16,21H,5,17-20,22H2,1-4H3,(H,37,38)
InChIKeyZHJPHAVOALOGAN-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.63
Rot. Bonds6

About 3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid

3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 24946221) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID24946221
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid
SMILESCCOC(=O)N1CCN(c2cccc(Cn3c(C(=O)O)c(-c4ccc(C(C)(C)C)cc4)c4ccccc43)c2)CC1
InChIInChI=1S/C33H37N3O4/c1-5-40-32(39)35-19-17-34(18-20-35)26-10-8-9-23(21-26)22-36-28-12-7-6-11-27(28)29(30(36)31(37)38)24-13-15-25(16-14-24)33(2,3)4/h6-16,21H,5,17-20,22H2,1-4H3,(H,37,38)
InChIKeyZHJPHAVOALOGAN-UHFFFAOYSA-N
XLogP6.63
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
CID 59066129
3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid
CID 24947095
3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10297013
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid
CID 10274111
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108961528
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
ethyl 4-[5-(benzylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109231667
ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950332

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid (CID 24946221) is 3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid is CCOC(=O)N1CCN(c2cccc(Cn3c(C(=O)O)c(-c4ccc(C(C)(C)C)cc4)c4ccccc43)c2)CC1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is ZHJPHAVOALOGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-5-40-32(39)35-19-17-34(18-20-35)26-10-8-9-23(21-26)22-36-28-12-7-6-11-27(28)29(30(36)31(37)38)24-13-15-25(16-14-24)33(2,3)4/h6-16,21H,5,17-20,22H2,1-4H3,(H,37,38).
What are the key properties of 3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid?
3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 539.68 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 24946221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).