(8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one

C41H29NO3 — CID 139193079

IUPAC(8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)c1c(-c3ccc(C)cc3)oc3c1c-2cc1ccccc13
InChIInChI=1S/C41H29NO3/c1-25-16-18-27(19-17-25)38-37-36-32(22-28-12-6-7-13-30(28)39(36)45-38)31-21-20-29(44-2)23-34(31)41(37)33-14-8-9-15-35(33)42(40(41)43)24-26-10-4-3-5-11-26/h3-23H,24H2,1-2H3/t41-/m0/s1
InChIKeyHVHXIIBQYRRVKF-RWYGWLOXSA-N
MW583.69 g/mol
LogP9.43
Rot. Bonds4

About (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one

(8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one (PubChem CID 139193079) has the molecular formula C41H29NO3 and a molecular weight of 583.69 g/mol. Its IUPAC name is (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one.

Molecular Properties

Compound Name(8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one
PubChem CID139193079
Molecular FormulaC41H29NO3
Molecular Weight583.69 g/mol
Exact Mass583.21
IUPAC Name(8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)c1c(-c3ccc(C)cc3)oc3c1c-2cc1ccccc13
InChIInChI=1S/C41H29NO3/c1-25-16-18-27(19-17-25)38-37-36-32(22-28-12-6-7-13-30(28)39(36)45-38)31-21-20-29(44-2)23-34(31)41(37)33-14-8-9-15-35(33)42(40(41)43)24-26-10-4-3-5-11-26/h3-23H,24H2,1-2H3/t41-/m0/s1
InChIKeyHVHXIIBQYRRVKF-RWYGWLOXSA-N
XLogP9.43
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one with MolForge

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Related Compounds

1-[(6-Methyl-1-benzofuran-3-yl)acetyl]indoline
CID 2080542
N-[4-(dimethylamino)benzyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 16012858
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide
CID 18079687
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide
CID 24982232
1-(Naphtho[2,1-b]furan-1-ylacetyl)indoline
CID 933045
N-[4-(dimethylamino)benzyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 16013019
14,15-Dimethoxy-10-(2-phenylethyl)-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
CID 25264898
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2641795
5,14-Dimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 44345325
10-Methyl-5,15-bis(phenylmethoxy)-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,8,12(16),13-heptaen-11-one
CID 44345388
(3S)-1'-benzyl-5'-fluoro-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one
CID 139193076
(3S)-1'-benzyl-20-(4-fluorophenyl)-6-methylspiro[11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene-3,3'-indole]-2'-one
CID 139193078

Frequently Asked Questions

What is the IUPAC name of (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one?
The IUPAC name of (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one (CID 139193079) is (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one.
What is the SMILES notation for (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one?
The canonical SMILES for (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one is COc1ccc2c(c1)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)c1c(-c3ccc(C)cc3)oc3c1c-2cc1ccccc13.
What is the InChIKey of (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one?
The InChIKey is HVHXIIBQYRRVKF-RWYGWLOXSA-N. The full InChI is InChI=1S/C41H29NO3/c1-25-16-18-27(19-17-25)38-37-36-32(22-28-12-6-7-13-30(28)39(36)45-38)31-21-20-29(44-2)23-34(31)41(37)33-14-8-9-15-35(33)42(40(41)43)24-26-10-4-3-5-11-26/h3-23H,24H2,1-2H3/t41-/m0/s1.
What are the key properties of (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one?
(8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one has a molecular weight of 583.69 g/mol, XLogP of 9.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-1'-benzyl-5-methoxy-10-(4-methylphenyl)spiro[11-oxapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),3,5,9,12(20),13,15,17-nonaene-8,3'-indole]-2'-one is sourced from PubChem (CID 139193079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).