2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid

C24H23N3O3 — CID 11486433

IUPAC2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)CCN2Cc1cc(OC)ccc1-c1ccccc1C(=O)O
InChIInChI=1S/C24H23N3O3/c1-30-18-7-8-19(20-4-2-3-5-21(20)24(28)29)17(13-18)14-27-11-10-15-12-16(23(25)26)6-9-22(15)27/h2-9,12-13H,10-11,14H2,1H3,(H3,25,26)(H,28,29)
InChIKeyNWWXSKUSMYQFDH-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.91
Rot. Bonds6

About 2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid

2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid (PubChem CID 11486433) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid
PubChem CID11486433
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)CCN2Cc1cc(OC)ccc1-c1ccccc1C(=O)O
InChIInChI=1S/C24H23N3O3/c1-30-18-7-8-19(20-4-2-3-5-21(20)24(28)29)17(13-18)14-27-11-10-15-12-16(23(25)26)6-9-22(15)27/h2-9,12-13H,10-11,14H2,1H3,(H3,25,26)(H,28,29)
InChIKeyNWWXSKUSMYQFDH-UHFFFAOYSA-N
XLogP3.91
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid?
The IUPAC name of 2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid (CID 11486433) is 2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid is [H]/N=C(\N)c1ccc2c(c1)CCN2Cc1cc(OC)ccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid?
The InChIKey is NWWXSKUSMYQFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-30-18-7-8-19(20-4-2-3-5-21(20)24(28)29)17(13-18)14-27-11-10-15-12-16(23(25)26)6-9-22(15)27/h2-9,12-13H,10-11,14H2,1H3,(H3,25,26)(H,28,29).
What are the key properties of 2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid?
2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid has a molecular weight of 401.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid is sourced from PubChem (CID 11486433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).