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

C29H34N2O3 — CID 135403441

IUPAC2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCCC/C(=N\CCc1c(C)[nH]c2ccc(OC)cc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C29H34N2O3/c1-4-5-11-26(29-27(32)16-21(17-28(29)33)20-9-7-6-8-10-20)30-15-14-23-19(2)31-25-13-12-22(34-3)18-24(23)25/h6-10,12-13,18,21,31-32H,4-5,11,14-17H2,1-3H3/b30-26+
InChIKeyFNNYQQINKDKQBU-URGPHPNLSA-N
MW458.60 g/mol
LogP6.62
Rot. Bonds9

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

2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135403441) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135403441
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCCC/C(=N\CCc1c(C)[nH]c2ccc(OC)cc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C29H34N2O3/c1-4-5-11-26(29-27(32)16-21(17-28(29)33)20-9-7-6-8-10-20)30-15-14-23-19(2)31-25-13-12-22(34-3)18-24(23)25/h6-10,12-13,18,21,31-32H,4-5,11,14-17H2,1-3H3/b30-26+
InChIKeyFNNYQQINKDKQBU-URGPHPNLSA-N
XLogP6.62
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.62
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 2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135403441) is 2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CCCC/C(=N\CCc1c(C)[nH]c2ccc(OC)cc12)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is FNNYQQINKDKQBU-URGPHPNLSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-4-5-11-26(29-27(32)16-21(17-28(29)33)20-9-7-6-8-10-20)30-15-14-23-19(2)31-25-13-12-22(34-3)18-24(23)25/h6-10,12-13,18,21,31-32H,4-5,11,14-17H2,1-3H3/b30-26+.
What are the key properties of 2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 458.60 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-butyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135403441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).