(5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one

C31H36N2O2 — CID 167485714

IUPAC(5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one
SMILESCCCCCCN1/C(=C/C=C2\CCCc3cc4ccc(=O)cc-4oc32)C(C)(C)c2cc(N)ccc21
InChIInChI=1S/C31H36N2O2/c1-4-5-6-7-17-33-27-15-13-24(32)19-26(27)31(2,3)29(33)16-12-21-9-8-10-23-18-22-11-14-25(34)20-28(22)35-30(21)23/h11-16,18-20H,4-10,17,32H2,1-3H3/b21-12+,29-16+
InChIKeyCCAQYKNCHPRUKL-PQWBQQMPSA-N
MW468.64 g/mol
LogP7.31
Rot. Bonds6

About (5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one

(5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one (PubChem CID 167485714) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is (5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one.

Molecular Properties

Compound Name(5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one
PubChem CID167485714
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name(5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one
SMILESCCCCCCN1/C(=C/C=C2\CCCc3cc4ccc(=O)cc-4oc32)C(C)(C)c2cc(N)ccc21
InChIInChI=1S/C31H36N2O2/c1-4-5-6-7-17-33-27-15-13-24(32)19-26(27)31(2,3)29(33)16-12-21-9-8-10-23-18-22-11-14-25(34)20-28(22)35-30(21)23/h11-16,18-20H,4-10,17,32H2,1-3H3/b21-12+,29-16+
InChIKeyCCAQYKNCHPRUKL-PQWBQQMPSA-N
XLogP7.31
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6E)-6-[(2E)-2-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]-7,8,9,10-tetrahydrocyclohepta[b]chromen-3-ylidene]-diethylazanium
CID 135537027
1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid
CID 91549195
(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
CID 90439977
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
5-amino-1-nonyl-3H-indol-2-one
CID 43446434
5-amino-1-decyl-3H-indol-2-one
CID 62221874
(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole
CID 58332571
(Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid
CID 176747050
(2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide
CID 175376678
3-[(2E)-5-chloro-2-[(2E)-2-[2-chloro-3-[(E)-2-(5-chloro-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 153427899
[(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58332597

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one?
The IUPAC name of (5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one (CID 167485714) is (5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one.
What is the SMILES notation for (5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one?
The canonical SMILES for (5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one is CCCCCCN1/C(=C/C=C2\CCCc3cc4ccc(=O)cc-4oc32)C(C)(C)c2cc(N)ccc21.
What is the InChIKey of (5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one?
The InChIKey is CCAQYKNCHPRUKL-PQWBQQMPSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-4-5-6-7-17-33-27-15-13-24(32)19-26(27)31(2,3)29(33)16-12-21-9-8-10-23-18-22-11-14-25(34)20-28(22)35-30(21)23/h11-16,18-20H,4-10,17,32H2,1-3H3/b21-12+,29-16+.
What are the key properties of (5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one?
(5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one has a molecular weight of 468.64 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one is sourced from PubChem (CID 167485714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).