6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid

C26H33N5O9S — CID 138472997

IUPAC6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCOCCNc1cc(O)c(C(N)=O)cc1S(=O)(=O)Nc1cc(C(=O)O)c2cc[nH]c2c1
InChIInChI=1S/C26H33N5O9S/c1-26(2,3)40-25(36)30-6-4-9-39-10-8-29-20-14-21(32)18(23(27)33)13-22(20)41(37,38)31-15-11-17(24(34)35)16-5-7-28-19(16)12-15/h5,7,11-14,28-29,31-32H,4,6,8-10H2,1-3H3,(H2,27,33)(H,30,36)(H,34,35)
InChIKeyXYVKDFBWNRCCMJ-UHFFFAOYSA-N
MW591.64 g/mol
LogP2.81
Rot. Bonds13

About 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid

6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid (PubChem CID 138472997) has the molecular formula C26H33N5O9S and a molecular weight of 591.64 g/mol. Its IUPAC name is 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid
PubChem CID138472997
Molecular FormulaC26H33N5O9S
Molecular Weight591.64 g/mol
Exact Mass591.20
IUPAC Name6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCOCCNc1cc(O)c(C(N)=O)cc1S(=O)(=O)Nc1cc(C(=O)O)c2cc[nH]c2c1
InChIInChI=1S/C26H33N5O9S/c1-26(2,3)40-25(36)30-6-4-9-39-10-8-29-20-14-21(32)18(23(27)33)13-22(20)41(37,38)31-15-11-17(24(34)35)16-5-7-28-19(16)12-15/h5,7,11-14,28-29,31-32H,4,6,8-10H2,1-3H3,(H2,27,33)(H,30,36)(H,34,35)
InChIKeyXYVKDFBWNRCCMJ-UHFFFAOYSA-N
XLogP2.81
TPSA222.17 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 52.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[3-[5-(4-carbamoylphenoxy)pentoxy]propyl]carbamate
CID 144947801
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[6-(ethoxycarbonylamino)-1H-indol-4-yl]carbamate
CID 170985086
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
tert-butyl N-[3-[3-(2-hydroxyethoxy)propoxy]propyl]carbamate
CID 170396361
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[(2S)-2-amino-2-(4-hydroxy-1H-indol-5-yl)ethyl]carbamate
CID 97056526
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
tert-butyl N-(5-sulfamoylpentyl)carbamate
CID 166997835
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729

Frequently Asked Questions

What is the IUPAC name of 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid?
The IUPAC name of 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid (CID 138472997) is 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid.
What is the SMILES notation for 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid?
The canonical SMILES for 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid is CC(C)(C)OC(=O)NCCCOCCNc1cc(O)c(C(N)=O)cc1S(=O)(=O)Nc1cc(C(=O)O)c2cc[nH]c2c1.
What is the InChIKey of 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid?
The InChIKey is XYVKDFBWNRCCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O9S/c1-26(2,3)40-25(36)30-6-4-9-39-10-8-29-20-14-21(32)18(23(27)33)13-22(20)41(37,38)31-15-11-17(24(34)35)16-5-7-28-19(16)12-15/h5,7,11-14,28-29,31-32H,4,6,8-10H2,1-3H3,(H2,27,33)(H,30,36)(H,34,35).
What are the key properties of 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid?
6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid has a molecular weight of 591.64 g/mol, XLogP of 2.81, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-carbamoyl-4-hydroxy-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethylamino]phenyl]sulfonylamino]-1H-indole-4-carboxylic acid is sourced from PubChem (CID 138472997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).