3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid

C29H23NO3 — CID 70032868

IUPAC3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc2ccccc2c1
InChIInChI=1S/C29H23NO3/c31-29(32)15-12-26-17-25-18-27(33-20-21-6-2-1-3-7-21)13-14-28(25)30(26)19-22-10-11-23-8-4-5-9-24(23)16-22/h1-18H,19-20H2,(H,31,32)
InChIKeyBNKKKTZQQXNCGR-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.52
Rot. Bonds7

About 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid

3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid (PubChem CID 70032868) has the molecular formula C29H23NO3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid
PubChem CID70032868
Molecular FormulaC29H23NO3
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC Name3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc2ccccc2c1
InChIInChI=1S/C29H23NO3/c31-29(32)15-12-26-17-25-18-27(33-20-21-6-2-1-3-7-21)13-14-28(25)30(26)19-22-10-11-23-8-4-5-9-24(23)16-22/h1-18H,19-20H2,(H,31,32)
InChIKeyBNKKKTZQQXNCGR-UHFFFAOYSA-N
XLogP6.52
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10368305
2-methyl-1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindole-3-carboxylic acid
CID 18373351
2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid
CID 91403560
ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707
2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
CID 20984477
[1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate
CID 174491603
1-benzyl-2-ethenyl-5-methoxyindole
CID 139256269
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
1-methyl-4-[(7-phenylmethoxynaphthalen-2-yl)methyl]piperazine
CID 138106389

Frequently Asked Questions

What is the IUPAC name of 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid (CID 70032868) is 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc2ccccc2c1.
What is the InChIKey of 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid?
The InChIKey is BNKKKTZQQXNCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO3/c31-29(32)15-12-26-17-25-18-27(33-20-21-6-2-1-3-7-21)13-14-28(25)30(26)19-22-10-11-23-8-4-5-9-24(23)16-22/h1-18H,19-20H2,(H,31,32).
What are the key properties of 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid?
3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid has a molecular weight of 433.51 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 70032868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).