2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid

C23H28N4O3 — CID 165112676

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(C2CC(C(=O)Nc3ccccc3CC(=O)O)CC3NNCC32)c1
InChIInChI=1S/C23H28N4O3/c24-12-14-4-3-6-15(8-14)18-9-17(10-21-19(18)13-25-27-21)23(30)26-20-7-2-1-5-16(20)11-22(28)29/h1-8,17-19,21,25,27H,9-13,24H2,(H,26,30)(H,28,29)
InChIKeyUZWMXQQLJVPUTM-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.00
Rot. Bonds6

About 2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid (PubChem CID 165112676) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid
PubChem CID165112676
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(C2CC(C(=O)Nc3ccccc3CC(=O)O)CC3NNCC32)c1
InChIInChI=1S/C23H28N4O3/c24-12-14-4-3-6-15(8-14)18-9-17(10-21-19(18)13-25-27-21)23(30)26-20-7-2-1-5-16(20)11-22(28)29/h1-8,17-19,21,25,27H,9-13,24H2,(H,26,30)(H,28,29)
InChIKeyUZWMXQQLJVPUTM-UHFFFAOYSA-N
XLogP2.00
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid (CID 165112676) is 2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid is NCc1cccc(C2CC(C(=O)Nc3ccccc3CC(=O)O)CC3NNCC32)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid?
The InChIKey is UZWMXQQLJVPUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c24-12-14-4-3-6-15(8-14)18-9-17(10-21-19(18)13-25-27-21)23(30)26-20-7-2-1-5-16(20)11-22(28)29/h1-8,17-19,21,25,27H,9-13,24H2,(H,26,30)(H,28,29).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid has a molecular weight of 408.50 g/mol, XLogP of 2.00, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 165112676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).