2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid

C22H18N4O4 — CID 122391339

IUPAC2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid
SMILES[H]/N=C(\C(=O)O)C(c1c[nH]c2ccccc12)C(/C(=N/[H])C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H18N4O4/c23-19(21(27)28)17(13-9-25-15-7-3-1-5-11(13)15)18(20(24)22(29)30)14-10-26-16-8-4-2-6-12(14)16/h1-10,17-18,23-26H,(H,27,28)(H,29,30)/b23-19-,24-20-
InChIKeyCKBGWXPNAUCVQQ-SRPFLQSCSA-N
MW402.41 g/mol
LogP3.73
Rot. Bonds7

About 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid

2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid (PubChem CID 122391339) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid.

Molecular Properties

Compound Name2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid
PubChem CID122391339
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid
SMILES[H]/N=C(\C(=O)O)C(c1c[nH]c2ccccc12)C(/C(=N/[H])C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H18N4O4/c23-19(21(27)28)17(13-9-25-15-7-3-1-5-11(13)15)18(20(24)22(29)30)14-10-26-16-8-4-2-6-12(14)16/h1-10,17-18,23-26H,(H,27,28)(H,29,30)/b23-19-,24-20-
InChIKeyCKBGWXPNAUCVQQ-SRPFLQSCSA-N
XLogP3.73
TPSA153.88 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid?
The IUPAC name of 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid (CID 122391339) is 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid.
What is the SMILES notation for 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid?
The canonical SMILES for 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid is [H]/N=C(\C(=O)O)C(c1c[nH]c2ccccc12)C(/C(=N/[H])C(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid?
The InChIKey is CKBGWXPNAUCVQQ-SRPFLQSCSA-N. The full InChI is InChI=1S/C22H18N4O4/c23-19(21(27)28)17(13-9-25-15-7-3-1-5-11(13)15)18(20(24)22(29)30)14-10-26-16-8-4-2-6-12(14)16/h1-10,17-18,23-26H,(H,27,28)(H,29,30)/b23-19-,24-20-.
What are the key properties of 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid?
2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid has a molecular weight of 402.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid is sourced from PubChem (CID 122391339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).