6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one

C16H26N4O8 — CID 91320534

IUPAC6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one
SMILESCCC(O)(O)N(CC(O)(O)c1c(O)c(N)c(N)c2c1CC(=O)N2)C(O)(O)CC
InChIInChI=1S/C16H26N4O8/c1-3-15(25,26)20(16(27,28)4-2)6-14(23,24)9-7-5-8(21)19-12(7)10(17)11(18)13(9)22/h22-28H,3-6,17-18H2,1-2H3,(H,19,21)
InChIKeyVLODVZDCNWVYJQ-UHFFFAOYSA-N
MW402.40 g/mol
LogP-2.41
Rot. Bonds7

About 6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one

6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one (PubChem CID 91320534) has the molecular formula C16H26N4O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one
PubChem CID91320534
Molecular FormulaC16H26N4O8
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Name6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one
SMILESCCC(O)(O)N(CC(O)(O)c1c(O)c(N)c(N)c2c1CC(=O)N2)C(O)(O)CC
InChIInChI=1S/C16H26N4O8/c1-3-15(25,26)20(16(27,28)4-2)6-14(23,24)9-7-5-8(21)19-12(7)10(17)11(18)13(9)22/h22-28H,3-6,17-18H2,1-2H3,(H,19,21)
InChIKeyVLODVZDCNWVYJQ-UHFFFAOYSA-N
XLogP-2.41
TPSA225.99 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500402.40
LogP ≤ 5-2.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one?
The IUPAC name of 6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one (CID 91320534) is 6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one?
The canonical SMILES for 6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one is CCC(O)(O)N(CC(O)(O)c1c(O)c(N)c(N)c2c1CC(=O)N2)C(O)(O)CC.
What is the InChIKey of 6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one?
The InChIKey is VLODVZDCNWVYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O8/c1-3-15(25,26)20(16(27,28)4-2)6-14(23,24)9-7-5-8(21)19-12(7)10(17)11(18)13(9)22/h22-28H,3-6,17-18H2,1-2H3,(H,19,21).
What are the key properties of 6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one?
6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one has a molecular weight of 402.40 g/mol, XLogP of -2.41, 7 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diamino-4-[2-[bis(1,1-dihydroxypropyl)amino]-1,1-dihydroxyethyl]-5-hydroxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 91320534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).