2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid

C25H24N2O3 — CID 139562009

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3c2CCC3)c1
InChIInChI=1S/C25H24N2O3/c26-15-16-5-3-7-17(11-16)22-13-20(12-18-8-4-9-21(18)22)25(30)27-23-10-2-1-6-19(23)14-24(28)29/h1-3,5-7,10-13H,4,8-9,14-15,26H2,(H,27,30)(H,28,29)
InChIKeyPOLSZIYOUVBFDR-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.18
Rot. Bonds6

About 2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid (PubChem CID 139562009) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid
PubChem CID139562009
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3c2CCC3)c1
InChIInChI=1S/C25H24N2O3/c26-15-16-5-3-7-17(11-16)22-13-20(12-18-8-4-9-21(18)22)25(30)27-23-10-2-1-6-19(23)14-24(28)29/h1-3,5-7,10-13H,4,8-9,14-15,26H2,(H,27,30)(H,28,29)
InChIKeyPOLSZIYOUVBFDR-UHFFFAOYSA-N
XLogP4.18
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid (CID 139562009) is 2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3c2CCC3)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid?
The InChIKey is POLSZIYOUVBFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c26-15-16-5-3-7-17(11-16)22-13-20(12-18-8-4-9-21(18)22)25(30)27-23-10-2-1-6-19(23)14-24(28)29/h1-3,5-7,10-13H,4,8-9,14-15,26H2,(H,27,30)(H,28,29).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid has a molecular weight of 400.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139562009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).