3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide

C27H30N3O2+ — CID 140612868

IUPAC3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide
SMILESCNC(=O)CC[NH+]1c2ccc3ccccc3c2C(C)(C)C1/C=C1\Oc2ccccc2N1C
InChIInChI=1S/C27H29N3O2/c1-27(2)23(17-25-29(4)20-11-7-8-12-22(20)32-25)30(16-15-24(31)28-3)21-14-13-18-9-5-6-10-19(18)26(21)27/h5-14,17,23H,15-16H2,1-4H3,(H,28,31)/p+1/b25-17-
InChIKeyRZYKRUXXWLLUDT-UQQQWYQISA-O
MW428.56 g/mol
LogP3.52
Rot. Bonds4

About 3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide

3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide (PubChem CID 140612868) has the molecular formula C27H30N3O2+ and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide
PubChem CID140612868
Molecular FormulaC27H30N3O2+
Molecular Weight428.56 g/mol
Exact Mass428.23
IUPAC Name3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide
SMILESCNC(=O)CC[NH+]1c2ccc3ccccc3c2C(C)(C)C1/C=C1\Oc2ccccc2N1C
InChIInChI=1S/C27H29N3O2/c1-27(2)23(17-25-29(4)20-11-7-8-12-22(20)32-25)30(16-15-24(31)28-3)21-14-13-18-9-5-6-10-19(18)26(21)27/h5-14,17,23H,15-16H2,1-4H3,(H,28,31)/p+1/b25-17-
InChIKeyRZYKRUXXWLLUDT-UQQQWYQISA-O
XLogP3.52
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1,2-dihydroindol-1-ium-1-yl]propanoic acid
CID 140612865
(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
CID 58705031
(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
CID 58705042
(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-methylpentyl)-2,3-dihydrobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1,3-trimethylbenzo[e]indole;(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-methylpentyl)-2,3-dihydrobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-methylpentyl)-1,2-dihydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3,3-trimethylindole;(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-methylpentyl)-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 158922794
benzo[g][1]benzofuran;N-methylbutanamide
CID 174308146
(2E)-2-ethylidene-3-methyl-1,3-benzoxazole
CID 143296132
4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate
CID 140604004
2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile
CID 139242457
(2Z)-2-[(E)-3-(1,1-dimethyl-2,3-dihydrobenzo[e]indol-2-yl)prop-2-enylidene]-1,1,3-trimethylbenzo[e]indole
CID 163535578
(2E)-2-ethylidene-1,1,3-trimethylbenzo[e]indole
CID 21138647
2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium
CID 163833110
sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)
CID 173168480

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide?
The IUPAC name of 3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide (CID 140612868) is 3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide?
The canonical SMILES for 3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide is CNC(=O)CC[NH+]1c2ccc3ccccc3c2C(C)(C)C1/C=C1\Oc2ccccc2N1C.
What is the InChIKey of 3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide?
The InChIKey is RZYKRUXXWLLUDT-UQQQWYQISA-O. The full InChI is InChI=1S/C27H29N3O2/c1-27(2)23(17-25-29(4)20-11-7-8-12-22(20)32-25)30(16-15-24(31)28-3)21-14-13-18-9-5-6-10-19(18)26(21)27/h5-14,17,23H,15-16H2,1-4H3,(H,28,31)/p+1/b25-17-.
What are the key properties of 3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide?
3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide has a molecular weight of 428.56 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide is sourced from PubChem (CID 140612868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).