2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid

C27H26N4O3 — CID 139561812

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1
InChIInChI=1S/C27H26N4O3/c28-14-18-4-3-6-19(10-18)22-11-21(12-25-23(22)15-29-31(25)16-17-8-9-17)27(34)30-24-7-2-1-5-20(24)13-26(32)33/h1-7,10-12,15,17H,8-9,13-14,16,28H2,(H,30,34)(H,32,33)
InChIKeyOFNYPLXPVPMRRR-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.45
Rot. Bonds8

About 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561812) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid
PubChem CID139561812
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1
InChIInChI=1S/C27H26N4O3/c28-14-18-4-3-6-19(10-18)22-11-21(12-25-23(22)15-29-31(25)16-17-8-9-17)27(34)30-24-7-2-1-5-20(24)13-26(32)33/h1-7,10-12,15,17H,8-9,13-14,16,28H2,(H,30,34)(H,32,33)
InChIKeyOFNYPLXPVPMRRR-UHFFFAOYSA-N
XLogP4.45
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid (CID 139561812) is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid?
The InChIKey is OFNYPLXPVPMRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c28-14-18-4-3-6-19(10-18)22-11-21(12-25-23(22)15-29-31(25)16-17-8-9-17)27(34)30-24-7-2-1-5-20(24)13-26(32)33/h1-7,10-12,15,17H,8-9,13-14,16,28H2,(H,30,34)(H,32,33).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid has a molecular weight of 454.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).