5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate

C27H27N5O2S — CID 5327939

IUPAC5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H27N5O2S/c1-31-15-19(17-9-3-5-11-21(17)31)23-24(26(34)30-25(23)33)20-16-32(22-12-6-4-10-18(20)22)13-7-2-8-14-35-27(28)29/h3-6,9-12,15-16H,2,7-8,13-14H2,1H3,(H3,28,29)(H,30,33,34)
InChIKeyHPYZDMGHSZUKPM-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.50
Rot. Bonds8

About 5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate

5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate (PubChem CID 5327939) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate.

Molecular Properties

Compound Name5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate
PubChem CID5327939
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H27N5O2S/c1-31-15-19(17-9-3-5-11-21(17)31)23-24(26(34)30-25(23)33)20-16-32(22-12-6-4-10-18(20)22)13-7-2-8-14-35-27(28)29/h3-6,9-12,15-16H,2,7-8,13-14H2,1H3,(H3,28,29)(H,30,33,34)
InChIKeyHPYZDMGHSZUKPM-UHFFFAOYSA-N
XLogP4.50
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Enzastaurin
CID 176167
Ruboxistaurin
CID 153999
3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 2396
Bisindolylmaleimide VIII
CID 2403
Iron oxide, spent
CID 5327711
Arcyriarubin A
CID 2399
Ro 31-8830
CID 5084
Ro 31-8425
CID 2404
Bisindolylmaleimide IX
CID 5083
Bisindolylmaleimide III
CID 2398
Bisindolylmaleimide V
CID 2400
Ruboxistaurin mesylate
CID 11577725

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate?
The IUPAC name of 5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate (CID 5327939) is 5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate.
What is the SMILES notation for 5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate?
The canonical SMILES for 5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate is [H]/N=C(\N)SCCCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate?
The InChIKey is HPYZDMGHSZUKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-31-15-19(17-9-3-5-11-21(17)31)23-24(26(34)30-25(23)33)20-16-32(22-12-6-4-10-18(20)22)13-7-2-8-14-35-27(28)29/h3-6,9-12,15-16H,2,7-8,13-14H2,1H3,(H3,28,29)(H,30,33,34).
What are the key properties of 5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate?
5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate has a molecular weight of 485.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]pentyl carbamimidothioate is sourced from PubChem (CID 5327939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).