3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one

C32H32N2O3 — CID 135472731

IUPAC3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one
SMILESC/C(=N\CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C32H32N2O3/c1-21-27(28-19-26(13-14-29(28)34-21)37-20-23-9-5-3-6-10-23)15-16-33-22(2)32-30(35)17-25(18-31(32)36)24-11-7-4-8-12-24/h3-14,19,25,34-35H,15-18,20H2,1-2H3/b33-22+
InChIKeyRMUUDQIDPMAUFC-STKMKYKTSA-N
MW492.62 g/mol
LogP7.02
Rot. Bonds8

About 3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 135472731) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one
PubChem CID135472731
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Name3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one
SMILESC/C(=N\CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C32H32N2O3/c1-21-27(28-19-26(13-14-29(28)34-21)37-20-23-9-5-3-6-10-23)15-16-33-22(2)32-30(35)17-25(18-31(32)36)24-11-7-4-8-12-24/h3-14,19,25,34-35H,15-18,20H2,1-2H3/b33-22+
InChIKeyRMUUDQIDPMAUFC-STKMKYKTSA-N
XLogP7.02
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one (CID 135472731) is 3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one is C/C(=N\CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is RMUUDQIDPMAUFC-STKMKYKTSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-21-27(28-19-26(13-14-29(28)34-21)37-20-23-9-5-3-6-10-23)15-16-33-22(2)32-30(35)17-25(18-31(32)36)24-11-7-4-8-12-24/h3-14,19,25,34-35H,15-18,20H2,1-2H3/b33-22+.
What are the key properties of 3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 492.62 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[C-methyl-N-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135472731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).