pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate

C32H26K5N3O12 — CID 6098030

IUPACpentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate
SMILESCc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(-c3cc4ccc(C(=O)[O-])cc4[nH]3)ccc2N(CC(=O)[O-])CC(=O)[O-])c1.[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C32H31N3O12.5K/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22;;;;;/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5
InChIKeyVGZPRMSXVNDMAN-UHFFFAOYSA-I
MW840.06 g/mol
LogP-18.40
Rot. Bonds17

About pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate

pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate (PubChem CID 6098030) has the molecular formula C32H26K5N3O12 and a molecular weight of 840.06 g/mol. Its IUPAC name is pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namepentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate
PubChem CID6098030
Molecular FormulaC32H26K5N3O12
Molecular Weight840.06 g/mol
Exact Mass838.97
IUPAC Namepentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate
SMILESCc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(-c3cc4ccc(C(=O)[O-])cc4[nH]3)ccc2N(CC(=O)[O-])CC(=O)[O-])c1.[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C32H31N3O12.5K/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22;;;;;/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5
InChIKeyVGZPRMSXVNDMAN-UHFFFAOYSA-I
XLogP-18.40
TPSA241.38 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.06
LogP ≤ 5-18.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate?
The IUPAC name of pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate (CID 6098030) is pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate.
What is the SMILES notation for pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate?
The canonical SMILES for pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate is Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(-c3cc4ccc(C(=O)[O-])cc4[nH]3)ccc2N(CC(=O)[O-])CC(=O)[O-])c1.[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate?
The InChIKey is VGZPRMSXVNDMAN-UHFFFAOYSA-I. The full InChI is InChI=1S/C32H31N3O12.5K/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22;;;;;/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5.
What are the key properties of pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate?
pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate has a molecular weight of 840.06 g/mol, XLogP of -18.40, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 6098030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).