(3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one

C41H42N2O2Si — CID 139050924

IUPAC(3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one
SMILESCC(C)(C)[Si](OCC1=C(Cc2c[nH]c3ccccc23)[C@@H]2Nc3ccccc3[C@@H]2[C@H]2CCC(=O)[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42N2O2Si/c1-41(2,3)46(28-14-6-4-7-15-28,29-16-8-5-9-17-29)45-26-34-33(24-27-25-42-35-20-12-10-18-30(27)35)40-39(32-22-23-37(44)38(32)34)31-19-11-13-21-36(31)43-40/h4-21,25,32,38-40,42-43H,22-24,26H2,1-3H3/t32-,38+,39+,40-/m0/s1
InChIKeySACUWTCJDPMFGS-GDGOFKQLSA-N
MW622.89 g/mol
LogP7.77
Rot. Bonds7

About (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one

(3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one (PubChem CID 139050924) has the molecular formula C41H42N2O2Si and a molecular weight of 622.89 g/mol. Its IUPAC name is (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one.

Molecular Properties

Compound Name(3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one
PubChem CID139050924
Molecular FormulaC41H42N2O2Si
Molecular Weight622.89 g/mol
Exact Mass622.30
IUPAC Name(3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one
SMILESCC(C)(C)[Si](OCC1=C(Cc2c[nH]c3ccccc23)[C@@H]2Nc3ccccc3[C@@H]2[C@H]2CCC(=O)[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42N2O2Si/c1-41(2,3)46(28-14-6-4-7-15-28,29-16-8-5-9-17-29)45-26-34-33(24-27-25-42-35-20-12-10-18-30(27)35)40-39(32-22-23-37(44)38(32)34)31-19-11-13-21-36(31)43-40/h4-21,25,32,38-40,42-43H,22-24,26H2,1-3H3/t32-,38+,39+,40-/m0/s1
InChIKeySACUWTCJDPMFGS-GDGOFKQLSA-N
XLogP7.77
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one with MolForge

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Related Compounds

2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
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CID 58011546
O-[(3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidin-4-yl] methylsulfanylmethanethioate
CID 11082924
3-[tert-butyl(diphenyl)silyl]oxy-N-[1-[6-(cyclopropylmethoxy)-1H-indol-3-yl]propan-2-yl]-2,2-difluoropropan-1-amine
CID 174234185
(4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-4-formyl-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 10995377
(4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 10886299
(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxypyrrolidin-2-one
CID 10667817
trans-(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 129409597
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 90317821
tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 68958640
(1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
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CID 91136770

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one?
The IUPAC name of (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one (CID 139050924) is (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one.
What is the SMILES notation for (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one?
The canonical SMILES for (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one is CC(C)(C)[Si](OCC1=C(Cc2c[nH]c3ccccc23)[C@@H]2Nc3ccccc3[C@@H]2[C@H]2CCC(=O)[C@@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one?
The InChIKey is SACUWTCJDPMFGS-GDGOFKQLSA-N. The full InChI is InChI=1S/C41H42N2O2Si/c1-41(2,3)46(28-14-6-4-7-15-28,29-16-8-5-9-17-29)45-26-34-33(24-27-25-42-35-20-12-10-18-30(27)35)40-39(32-22-23-37(44)38(32)34)31-19-11-13-21-36(31)43-40/h4-21,25,32,38-40,42-43H,22-24,26H2,1-3H3/t32-,38+,39+,40-/m0/s1.
What are the key properties of (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one?
(3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one has a molecular weight of 622.89 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one is sourced from PubChem (CID 139050924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).