(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one

C33H32N2O — CID 58705042

IUPAC(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)/C=C2/N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C33H32N2O/c1-32(2)28(34(5)26-17-15-21-11-7-9-13-24(21)30(26)32)19-23(36)20-29-33(3,4)31-25-14-10-8-12-22(25)16-18-27(31)35(29)6/h7-20H,1-6H3/b28-19+,29-20+
InChIKeySMHDCKOPBSTVJY-JUWMQZRYSA-N
MW472.63 g/mol
LogP7.48
Rot. Bonds2

About (1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one

(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one (PubChem CID 58705042) has the molecular formula C33H32N2O and a molecular weight of 472.63 g/mol. Its IUPAC name is (1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
PubChem CID58705042
Molecular FormulaC33H32N2O
Molecular Weight472.63 g/mol
Exact Mass472.25
IUPAC Name(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)/C=C2/N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C33H32N2O/c1-32(2)28(34(5)26-17-15-21-11-7-9-13-24(21)30(26)32)19-23(36)20-29-33(3,4)31-25-14-10-8-12-22(25)16-18-27(31)35(29)6/h7-20H,1-6H3/b28-19+,29-20+
InChIKeySMHDCKOPBSTVJY-JUWMQZRYSA-N
XLogP7.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-ethylidene-1,1,3-trimethylbenzo[e]indole
CID 21138647
3-hydroxy-4-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 102195209
4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate
CID 140604004
(4E)-3-hydroxy-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 46835018
4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 54322839
(2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole
CID 90455495
(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-[(2E)-2-(2-chlorocyclohex-2-en-1-ylidene)ethylidene]-1,1,3-trimethylbenzo[e]indole
CID 89195962
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145242614
(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide
CID 2348654
2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium
CID 145242613

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one?
The IUPAC name of (1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one (CID 58705042) is (1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one.
What is the SMILES notation for (1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one?
The canonical SMILES for (1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)/C=C2/N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one?
The InChIKey is SMHDCKOPBSTVJY-JUWMQZRYSA-N. The full InChI is InChI=1S/C33H32N2O/c1-32(2)28(34(5)26-17-15-21-11-7-9-13-24(21)30(26)32)19-23(36)20-29-33(3,4)31-25-14-10-8-12-22(25)16-18-27(31)35(29)6/h7-20H,1-6H3/b28-19+,29-20+.
What are the key properties of (1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one?
(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one has a molecular weight of 472.63 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one is sourced from PubChem (CID 58705042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).