4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid

C43H32N6O9S2 — CID 5312132

IUPAC4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid
SMILESO=C(Nc1cccc(-c2ccc3[nH]c(C(=O)Nc4ccc(S(=O)(=O)O)cc4)cc3c2)c1)Nc1cccc(-c2ccc3[nH]c(C(=O)Nc4ccc(S(=O)(=O)O)cc4)cc3c2)c1
InChIInChI=1S/C43H32N6O9S2/c50-41(44-31-9-13-35(14-10-31)59(53,54)55)39-23-29-19-27(7-17-37(29)48-39)25-3-1-5-33(21-25)46-43(52)47-34-6-2-4-26(22-34)28-8-18-38-30(20-28)24-40(49-38)42(51)45-32-11-15-36(16-12-32)60(56,57)58/h1-24,48-49H,(H,44,50)(H,45,51)(H2,46,47,52)(H,53,54,55)(H,56,57,58)
InChIKeyPXDKNFSFDOTUCF-UHFFFAOYSA-N
MW840.90 g/mol
LogP8.63
Rot. Bonds10

About 4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid

4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid (PubChem CID 5312132) has the molecular formula C43H32N6O9S2 and a molecular weight of 840.90 g/mol. Its IUPAC name is 4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid
PubChem CID5312132
Molecular FormulaC43H32N6O9S2
Molecular Weight840.90 g/mol
Exact Mass840.17
IUPAC Name4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid
SMILESO=C(Nc1cccc(-c2ccc3[nH]c(C(=O)Nc4ccc(S(=O)(=O)O)cc4)cc3c2)c1)Nc1cccc(-c2ccc3[nH]c(C(=O)Nc4ccc(S(=O)(=O)O)cc4)cc3c2)c1
InChIInChI=1S/C43H32N6O9S2/c50-41(44-31-9-13-35(14-10-31)59(53,54)55)39-23-29-19-27(7-17-37(29)48-39)25-3-1-5-33(21-25)46-43(52)47-34-6-2-4-26(22-34)28-8-18-38-30(20-28)24-40(49-38)42(51)45-32-11-15-36(16-12-32)60(56,57)58/h1-24,48-49H,(H,44,50)(H,45,51)(H2,46,47,52)(H,53,54,55)(H,56,57,58)
InChIKeyPXDKNFSFDOTUCF-UHFFFAOYSA-N
XLogP8.63
TPSA239.65 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.90
LogP ≤ 58.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
CID 108869978
N-[4-(methylsulfamoyl)phenyl]-1H-indole-2-carboxamide
CID 9188386
5-methyl-N-phenyl-1H-indole-2-carboxamide
CID 3254922
5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid
CID 143489114
N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride
CID 90675958
N-(4-carbamoylphenyl)-5-fluoro-1H-indole-2-carboxamide
CID 46557885
5,6-dihydroxy-N-phenyl-1H-indole-2-carboxamide
CID 164610325
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
CID 87937963
CID 87937963
5-amino-N-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 62058585
5-chloro-N-[4-(propan-2-ylcarbamoylamino)phenyl]-1H-indole-2-carboxamide
CID 134002786
5-chloro-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-1H-indole-2-carboxamide
CID 46635955

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid (CID 5312132) is 4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid is O=C(Nc1cccc(-c2ccc3[nH]c(C(=O)Nc4ccc(S(=O)(=O)O)cc4)cc3c2)c1)Nc1cccc(-c2ccc3[nH]c(C(=O)Nc4ccc(S(=O)(=O)O)cc4)cc3c2)c1.
What is the InChIKey of 4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid?
The InChIKey is PXDKNFSFDOTUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N6O9S2/c50-41(44-31-9-13-35(14-10-31)59(53,54)55)39-23-29-19-27(7-17-37(29)48-39)25-3-1-5-33(21-25)46-43(52)47-34-6-2-4-26(22-34)28-8-18-38-30(20-28)24-40(49-38)42(51)45-32-11-15-36(16-12-32)60(56,57)58/h1-24,48-49H,(H,44,50)(H,45,51)(H2,46,47,52)(H,53,54,55)(H,56,57,58).
What are the key properties of 4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid?
4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid has a molecular weight of 840.90 g/mol, XLogP of 8.63, 10 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid is sourced from PubChem (CID 5312132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).