1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C42H46N2O3S — CID 4104585

IUPAC1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C42H46N2O3S/c1-27-8-7-19-41(2)35(17-20-42(41,47)26-44-21-18-33-32-10-4-5-11-36(32)43-37(33)25-44)31-16-14-28(22-30(45)15-13-27)23-34(31)40(46)39-24-29-9-3-6-12-38(29)48-39/h3-6,8-12,14,16,23-24,30,35,43,45,47H,7,13,15,17-22,25-26H2,1-2H3
InChIKeyPWBNVKWVFVFIDR-UHFFFAOYSA-N
MW658.91 g/mol
LogP8.71
Rot. Bonds4

About 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 4104585) has the molecular formula C42H46N2O3S and a molecular weight of 658.91 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID4104585
Molecular FormulaC42H46N2O3S
Molecular Weight658.91 g/mol
Exact Mass658.32
IUPAC Name1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C42H46N2O3S/c1-27-8-7-19-41(2)35(17-20-42(41,47)26-44-21-18-33-32-10-4-5-11-36(32)43-37(33)25-44)31-16-14-28(22-30(45)15-13-27)23-34(31)40(46)39-24-29-9-3-6-12-38(29)48-39/h3-6,8-12,14,16,23-24,30,35,43,45,47H,7,13,15,17-22,25-26H2,1-2H3
InChIKeyPWBNVKWVFVFIDR-UHFFFAOYSA-N
XLogP8.71
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.91
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone with MolForge

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Related Compounds

US12473304, Example 626
CID 156829754
(3,4-Difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 4104464
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 4104586
(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6725490
[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 6725493
(3-Aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone
CID 166709557
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(2-phenylphenyl)methanone
CID 3314994
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
CID 4104463
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone
CID 4104465
Cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 4104587
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
CID 4105228
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
CID 4322215

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 4104585) is 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCCC2(C)C(CCC2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is PWBNVKWVFVFIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O3S/c1-27-8-7-19-41(2)35(17-20-42(41,47)26-44-21-18-33-32-10-4-5-11-36(32)43-37(33)25-44)31-16-14-28(22-30(45)15-13-27)23-34(31)40(46)39-24-29-9-3-6-12-38(29)48-39/h3-6,8-12,14,16,23-24,30,35,43,45,47H,7,13,15,17-22,25-26H2,1-2H3.
What are the key properties of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 658.91 g/mol, XLogP of 8.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 4104585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).