2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid

C25H25NO4 — CID 123421753

IUPAC2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(NC2=CC3CCCCC3=C2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H25NO4/c1-30-19-13-11-16(12-14-19)23(25(28)29)26-21-15-18-9-5-6-10-20(18)22(21)24(27)17-7-3-2-4-8-17/h2-4,7-8,11-15,18,23,26H,5-6,9-10H2,1H3,(H,28,29)
InChIKeyHKRDRVPMVWWNNM-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.68
Rot. Bonds7

About 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid

2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid (PubChem CID 123421753) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid
PubChem CID123421753
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(NC2=CC3CCCCC3=C2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H25NO4/c1-30-19-13-11-16(12-14-19)23(25(28)29)26-21-15-18-9-5-6-10-20(18)22(21)24(27)17-7-3-2-4-8-17/h2-4,7-8,11-15,18,23,26H,5-6,9-10H2,1H3,(H,28,29)
InChIKeyHKRDRVPMVWWNNM-UHFFFAOYSA-N
XLogP4.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid with MolForge

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Related Compounds

2-(cyclohexylamino)-2-(4-methoxyphenyl)acetic acid
CID 54892880
ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid
CID 143870442
2-(2-chloroanilino)-2-(4-methoxyphenyl)acetic acid
CID 60991114
2-(4-methoxyphenyl)-2-(1-phenylethylamino)acetic acid
CID 82344765
(2R)-2-[2-(4-methoxyphenyl)propylamino]-2-phenylacetic acid
CID 122038070
2-(4-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991336
2-(4-methoxyphenyl)-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]acetic acid
CID 120530324
(2R)-2-(benzylamino)-2-(4-methoxyphenyl)acetic acid
CID 10612160
N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
2-(cyclopropylamino)-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 43754550
2-cyclopentyl-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 18166406
4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
CID 175404529

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid?
The IUPAC name of 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid (CID 123421753) is 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid is COc1ccc(C(NC2=CC3CCCCC3=C2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid?
The InChIKey is HKRDRVPMVWWNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-30-19-13-11-16(12-14-19)23(25(28)29)26-21-15-18-9-5-6-10-20(18)22(21)24(27)17-7-3-2-4-8-17/h2-4,7-8,11-15,18,23,26H,5-6,9-10H2,1H3,(H,28,29).
What are the key properties of 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid?
2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid has a molecular weight of 403.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 123421753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).