(8S)-1'-benzyl-5-methyl-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

C41H29NO2 — CID 139193084

IUPAC(8S)-1'-benzyl-5-methyl-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
SMILESCc1ccc(-c2oc3c4c(cc5ccccc53)-c3ccc(C)cc3[C@@]3(C(=O)N(Cc5ccccc5)c5ccccc53)c24)cc1
InChIInChI=1S/C41H29NO2/c1-25-16-19-28(20-17-25)38-37-36-32(23-29-12-6-7-13-30(29)39(36)44-38)31-21-18-26(2)22-34(31)41(37)33-14-8-9-15-35(33)42(40(41)43)24-27-10-4-3-5-11-27/h3-23H,24H2,1-2H3/t41-/m1/s1
InChIKeyPZFFYDJKCOASMX-VQJSHJPSSA-N
MW567.69 g/mol
LogP9.73
Rot. Bonds3

About (8S)-1'-benzyl-5-methyl-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

(8S)-1'-benzyl-5-methyl-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 139193084) has the molecular formula C41H29NO2 and a molecular weight of 567.69 g/mol. Its IUPAC name is (8S)-1'-benzyl-5-methyl-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(8S)-1'-benzyl-5-methyl-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 CID139193084
Molecular FormulaC41H29NO2
Molecular Weight567.69 g/mol
Exact Mass567.22
IUPAC Name(8S)-1'-benzyl-5-methyl-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
SMILESCc1ccc(-c2oc3c4c(cc5ccccc53)-c3ccc(C)cc3[C@@]3(C(=O)N(Cc5ccccc5)c5ccccc53)c24)cc1
InChIInChI=1S/C41H29NO2/c1-25-16-19-28(20-17-25)38-37-36-32(23-29-12-6-7-13-30(29)39(36)44-38)31-21-18-26(2)22-34(31)41(37)33-14-8-9-15-35(33)42(40(41)43)24-27-10-4-3-5-11-27/h3-23H,24H2,1-2H3/t41-/m1/s1
InChIKeyPZFFYDJKCOASMX-VQJSHJPSSA-N
XLogP9.73
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S)-1'-benzyl-5-methyl-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
1-(Naphtho[2,1-b]furan-1-ylacetyl)indoline
CID 933045
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2641795
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
2-(4-Benzoylphenyl)-4,4-dimethylchromeno[3,4-e]isoindole-1,3-dione
CID 49788437
(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
2-Naphtho[2,1-b]furanyl-1-(4-phenylpiperazinyl)ethan-1-one
CID 2440121
1-[(4,6-Dimethyl-1-benzofuran-3-yl)acetyl]-1,2,3,4-tetrahydroquinoline
CID 2979986
N-Ethyl-N-(3-methylphenyl)-2-{naphtho[2,1-B]furan-1-YL}acetamide
CID 2983025
1-methyl-1'-[(2-methyl-1-benzofuran-5-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one
CID 72858904
7-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone
CID 22943203

Frequently Asked Questions

What is the IUPAC name of (8S)-1'-benzyl-5-methyl-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 (8S)-1'-benzyl-5-methyl-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 139193084) is (8S)-1'-benzyl-5-methyl-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 (8S)-1'-benzyl-5-methyl-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 (8S)-1'-benzyl-5-methyl-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 Cc1ccc(-c2oc3c4c(cc5ccccc53)-c3ccc(C)cc3[C@@]3(C(=O)N(Cc5ccccc5)c5ccccc53)c24)cc1.
What is the InChIKey of (8S)-1'-benzyl-5-methyl-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 PZFFYDJKCOASMX-VQJSHJPSSA-N. The full InChI is InChI=1S/C41H29NO2/c1-25-16-19-28(20-17-25)38-37-36-32(23-29-12-6-7-13-30(29)39(36)44-38)31-21-18-26(2)22-34(31)41(37)33-14-8-9-15-35(33)42(40(41)43)24-27-10-4-3-5-11-27/h3-23H,24H2,1-2H3/t41-/m1/s1.
What are the key properties of (8S)-1'-benzyl-5-methyl-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?
(8S)-1'-benzyl-5-methyl-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 567.69 g/mol, XLogP of 9.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1'-benzyl-5-methyl-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 139193084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).