5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol

C32H37N3O3 — CID 135585765

IUPAC5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
SMILESCCOc1cc2[nH]c(O)c(/C(=N/c3ccc(CCN4CCCCC4)cc3)c3ccccc3)c2cc1OCC
InChIInChI=1S/C32H37N3O3/c1-3-37-28-21-26-27(22-29(28)38-4-2)34-32(36)30(26)31(24-11-7-5-8-12-24)33-25-15-13-23(14-16-25)17-20-35-18-9-6-10-19-35/h5,7-8,11-16,21-22,34,36H,3-4,6,9-10,17-20H2,1-2H3/b33-31+
InChIKeyBWONMWKLPCXOIW-QOSDPKFLSA-N
MW511.67 g/mol
LogP6.87
Rot. Bonds10

About 5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol

5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol (PubChem CID 135585765) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
PubChem CID135585765
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
SMILESCCOc1cc2[nH]c(O)c(/C(=N/c3ccc(CCN4CCCCC4)cc3)c3ccccc3)c2cc1OCC
InChIInChI=1S/C32H37N3O3/c1-3-37-28-21-26-27(22-29(28)38-4-2)34-32(36)30(26)31(24-11-7-5-8-12-24)33-25-15-13-23(14-16-25)17-20-35-18-9-6-10-19-35/h5,7-8,11-16,21-22,34,36H,3-4,6,9-10,17-20H2,1-2H3/b33-31+
InChIKeyBWONMWKLPCXOIW-QOSDPKFLSA-N
XLogP6.87
TPSA70.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
The IUPAC name of 5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol (CID 135585765) is 5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol.
What is the SMILES notation for 5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
The canonical SMILES for 5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol is CCOc1cc2[nH]c(O)c(/C(=N/c3ccc(CCN4CCCCC4)cc3)c3ccccc3)c2cc1OCC.
What is the InChIKey of 5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
The InChIKey is BWONMWKLPCXOIW-QOSDPKFLSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-3-37-28-21-26-27(22-29(28)38-4-2)34-32(36)30(26)31(24-11-7-5-8-12-24)33-25-15-13-23(14-16-25)17-20-35-18-9-6-10-19-35/h5,7-8,11-16,21-22,34,36H,3-4,6,9-10,17-20H2,1-2H3/b33-31+.
What are the key properties of 5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol has a molecular weight of 511.67 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 135585765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).