(2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C22H19F3N2O2 — CID 58255917

IUPAC(2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCn1ccc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C22H19F3N2O2/c1-27-9-8-14-4-6-17(13-19(14)27)26-21(28)11-15-3-2-10-29-20-12-16(22(23,24)25)5-7-18(15)20/h4-9,11-13H,2-3,10H2,1H3,(H,26,28)/b15-11+
InChIKeyZGACRLIHUAHQAW-RVDMUPIBSA-N
MW400.40 g/mol
LogP5.39
Rot. Bonds2

About (2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

(2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 58255917) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is (2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID58255917
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name(2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCn1ccc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C22H19F3N2O2/c1-27-9-8-14-4-6-17(13-19(14)27)26-21(28)11-15-3-2-10-29-20-12-16(22(23,24)25)5-7-18(15)20/h4-9,11-13H,2-3,10H2,1H3,(H,26,28)/b15-11+
InChIKeyZGACRLIHUAHQAW-RVDMUPIBSA-N
XLogP5.39
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 4429356
1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-(trifluoromethyl)benzyloxy)pyridin-2(1H)-one
CID 44194853
4-(4-Methoxy-2-methylphenyl)-1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 52947558
3-(4-Ethoxyphenyl)-N-(4-ethylbenzyl)-1H-indol-6-amine
CID 71520877
QL-Xii-58
CID 73775923
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CID 3606616
(Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5765817
(2E)-2-cyano-3-{1-[2-(2,5-dimethylphenoxy)ethyl]-1H-indol-3-yl}-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
CID 6510868
4-[[6-(Butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid
CID 14708717
N-[1-[[3-(4-fluoro-2-methoxyphenyl)phenyl]methyl]indol-6-yl]-2,2-dimethylpropanamide
CID 49866146
N-(1-((6-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)methyl)-1H-indol-6-yl)-3-hydroxy-2,2-dimethylpropanamide
CID 49866184
N-(1-((6-(4-fluoro-2-methoxyphenyl)pyridin-2-yl)methyl)-1H-indol-6-yl)-3-hydroxy-3-methylbutanamide
CID 49866224

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of (2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 58255917) is (2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.
What is the SMILES notation for (2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for (2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is Cn1ccc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc21.
What is the InChIKey of (2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is ZGACRLIHUAHQAW-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-27-9-8-14-4-6-17(13-19(14)27)26-21(28)11-15-3-2-10-29-20-12-16(22(23,24)25)5-7-18(15)20/h4-9,11-13H,2-3,10H2,1H3,(H,26,28)/b15-11+.
What are the key properties of (2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
(2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 400.40 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(1-methylindol-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 58255917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).