[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone

C29H25NO3 — CID 71485267

IUPAC[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone
SMILESCOc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]2C(=O)C2CN(C)c3ccccc32)cc1
InChIInChI=1S/C29H25NO3/c1-30-17-23(22-9-5-6-10-24(22)30)28(31)29-26(19-11-14-20(32-2)15-12-19)27-21-8-4-3-7-18(21)13-16-25(27)33-29/h3-16,23,26,29H,17H2,1-2H3/t23?,26-,29-/m1/s1
InChIKeyZCVPQOVCAVRQFC-STQDQYIESA-N
MW435.52 g/mol
LogP5.54
Rot. Bonds4

About [(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone

[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone (PubChem CID 71485267) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is [(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone.

Molecular Properties

Compound Name[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone
PubChem CID71485267
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone
SMILESCOc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]2C(=O)C2CN(C)c3ccccc32)cc1
InChIInChI=1S/C29H25NO3/c1-30-17-23(22-9-5-6-10-24(22)30)28(31)29-26(19-11-14-20(32-2)15-12-19)27-21-8-4-3-7-18(21)13-16-25(27)33-29/h3-16,23,26,29H,17H2,1-2H3/t23?,26-,29-/m1/s1
InChIKeyZCVPQOVCAVRQFC-STQDQYIESA-N
XLogP5.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 71485264
[(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 71484960
methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 102495238
[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 162649705
ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate
CID 175687562
methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 139078567
methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 102495240
(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 139232605
(3S)-3-(4-methoxyphenyl)-2,3-dihydrobenzo[f]chromen-1-one
CID 102367587
(3aS,9bR)-2-(4-methoxyphenyl)-5-methyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]quinoline-1,3-dione
CID 122227387
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116
[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate
CID 10085367

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone?
The IUPAC name of [(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone (CID 71485267) is [(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone.
What is the SMILES notation for [(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone?
The canonical SMILES for [(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone is COc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]2C(=O)C2CN(C)c3ccccc32)cc1.
What is the InChIKey of [(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone?
The InChIKey is ZCVPQOVCAVRQFC-STQDQYIESA-N. The full InChI is InChI=1S/C29H25NO3/c1-30-17-23(22-9-5-6-10-24(22)30)28(31)29-26(19-11-14-20(32-2)15-12-19)27-21-8-4-3-7-18(21)13-16-25(27)33-29/h3-16,23,26,29H,17H2,1-2H3/t23?,26-,29-/m1/s1.
What are the key properties of [(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone?
[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone has a molecular weight of 435.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone is sourced from PubChem (CID 71485267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).