[5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride

C32H37ClN2O5 — CID 86628823

IUPAC[5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(C[NH+](C)CC(=O)O)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1.[Cl-]
InChIInChI=1S/C32H36N2O5.ClH/c1-20(2)39-25-14-12-24(13-15-25)34-28-16-9-22(21-7-10-23(11-8-21)32(3,4)5)17-26(28)27(30(34)31(37)38)18-33(6)19-29(35)36;/h7-17,20H,18-19H2,1-6H3,(H,35,36)(H,37,38);1H
InChIKeyGKGDNNJZNJAFAB-UHFFFAOYSA-N
MW565.11 g/mol
LogP2.18
Rot. Bonds9

About [5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride

[5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride (PubChem CID 86628823) has the molecular formula C32H37ClN2O5 and a molecular weight of 565.11 g/mol. Its IUPAC name is [5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride.

Molecular Properties

Compound Name[5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride
PubChem CID86628823
Molecular FormulaC32H37ClN2O5
Molecular Weight565.11 g/mol
Exact Mass564.24
IUPAC Name[5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(C[NH+](C)CC(=O)O)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1.[Cl-]
InChIInChI=1S/C32H36N2O5.ClH/c1-20(2)39-25-14-12-24(13-15-25)34-28-16-9-22(21-7-10-23(11-8-21)32(3,4)5)17-26(28)27(30(34)31(37)38)18-33(6)19-29(35)36;/h7-17,20H,18-19H2,1-6H3,(H,35,36)(H,37,38);1H
InChIKeyGKGDNNJZNJAFAB-UHFFFAOYSA-N
XLogP2.18
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.11
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride
CID 173005315
5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 87466919
5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride
CID 173086281
ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68880421
5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid
CID 68880614
ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 66657717
5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid
CID 68695597
2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid
CID 11548275
N-[4-[6-(4-butan-2-ylphenyl)-9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]-N,4-diphenylaniline;N-[4-[6-(4-butan-2-ylphenyl)-9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-N,4-diphenylaniline;N-[4-[6-(4-butan-2-ylphenyl)-9-(4-propan-2-yloxyphenyl)carbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 161137558
3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid
CID 69242739
1-naphthalen-2-yl-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 86620894
N,N-diphenyl-4-[9-(4-propan-2-yloxyphenyl)-6-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]carbazol-3-yl]aniline
CID 154986914

Frequently Asked Questions

What is the IUPAC name of [5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride?
The IUPAC name of [5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride (CID 86628823) is [5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride.
What is the SMILES notation for [5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride?
The canonical SMILES for [5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride is CC(C)Oc1ccc(-n2c(C(=O)O)c(C[NH+](C)CC(=O)O)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1.[Cl-].
What is the InChIKey of [5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride?
The InChIKey is GKGDNNJZNJAFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5.ClH/c1-20(2)39-25-14-12-24(13-15-25)34-28-16-9-22(21-7-10-23(11-8-21)32(3,4)5)17-26(28)27(30(34)31(37)38)18-33(6)19-29(35)36;/h7-17,20H,18-19H2,1-6H3,(H,35,36)(H,37,38);1H.
What are the key properties of [5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride?
[5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride has a molecular weight of 565.11 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride is sourced from PubChem (CID 86628823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).