1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid

C34H28N2O10 — CID 125113621

IUPAC1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cc(OCC(=O)O)c3ccccc3c2n1CCn1c(C)c(C(=O)O)c2cc(OCC(=O)O)c3ccccc3c21
InChIInChI=1S/C34H28N2O10/c1-17-29(33(41)42)23-13-25(45-15-27(37)38)19-7-3-5-9-21(19)31(23)35(17)11-12-36-18(2)30(34(43)44)24-14-26(46-16-28(39)40)20-8-4-6-10-22(20)32(24)36/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyWUYLJTRSVSPWEZ-UHFFFAOYSA-N
MW624.60 g/mol
LogP5.54
Rot. Bonds11

About 1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid

1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid (PubChem CID 125113621) has the molecular formula C34H28N2O10 and a molecular weight of 624.60 g/mol. Its IUPAC name is 1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid
PubChem CID125113621
Molecular FormulaC34H28N2O10
Molecular Weight624.60 g/mol
Exact Mass624.17
IUPAC Name1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cc(OCC(=O)O)c3ccccc3c2n1CCn1c(C)c(C(=O)O)c2cc(OCC(=O)O)c3ccccc3c21
InChIInChI=1S/C34H28N2O10/c1-17-29(33(41)42)23-13-25(45-15-27(37)38)19-7-3-5-9-21(19)31(23)35(17)11-12-36-18(2)30(34(43)44)24-14-26(46-16-28(39)40)20-8-4-6-10-22(20)32(24)36/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyWUYLJTRSVSPWEZ-UHFFFAOYSA-N
XLogP5.54
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-methylquinolin-4-yl)oxyacetic acid
CID 658584
ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate
CID 11395614
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-(2-ethoxycarbonylquinolin-4-yl)oxyacetic acid
CID 68600255
1-(5-methoxy-2-methyl-1-phenylbenzo[g]indol-3-yl)ethanone
CID 53308687
2-(2-methoxy-3,5-dimethylphenoxy)acetic acid
CID 84677573
2-(4-propanoylnaphthalen-1-yl)oxyacetic acid
CID 154198459
2-[5-[10-(carboxymethoxy)phenanthren-4-yl]phenanthren-9-yl]oxyacetic acid
CID 176819824
2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
CID 91690082
ethyl 1-[benzoyl(methyl)amino]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
CID 14968408
2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
CID 24949749
2-[3-[2-(carboxymethoxy)phenanthren-3-yl]phenanthren-2-yl]oxyacetic acid
CID 176819800

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid?
The IUPAC name of 1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid (CID 125113621) is 1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid is Cc1c(C(=O)O)c2cc(OCC(=O)O)c3ccccc3c2n1CCn1c(C)c(C(=O)O)c2cc(OCC(=O)O)c3ccccc3c21.
What is the InChIKey of 1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid?
The InChIKey is WUYLJTRSVSPWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O10/c1-17-29(33(41)42)23-13-25(45-15-27(37)38)19-7-3-5-9-21(19)31(23)35(17)11-12-36-18(2)30(34(43)44)24-14-26(46-16-28(39)40)20-8-4-6-10-22(20)32(24)36/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid?
1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid has a molecular weight of 624.60 g/mol, XLogP of 5.54, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid is sourced from PubChem (CID 125113621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).