2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid

C27H27N3O3 — CID 139561468

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1
InChIInChI=1S/C27H27N3O3/c28-14-19-4-3-6-21(10-19)23-11-20(12-25-24(23)15-29-30(25)16-18-8-9-18)17-33-26-7-2-1-5-22(26)13-27(31)32/h1-7,10-12,15,18H,8-9,13-14,16-17,28H2,(H,31,32)
InChIKeyKCYLQOZQQPZNSC-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.78
Rot. Bonds9

About 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561468) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561468
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1
InChIInChI=1S/C27H27N3O3/c28-14-19-4-3-6-21(10-19)23-11-20(12-25-24(23)15-29-30(25)16-18-8-9-18)17-33-26-7-2-1-5-22(26)13-27(31)32/h1-7,10-12,15,18H,8-9,13-14,16-17,28H2,(H,31,32)
InChIKeyKCYLQOZQQPZNSC-UHFFFAOYSA-N
XLogP4.78
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
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)indazol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid (CID 139561468) is 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is KCYLQOZQQPZNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c28-14-19-4-3-6-21(10-19)23-11-20(12-25-24(23)15-29-30(25)16-18-8-9-18)17-33-26-7-2-1-5-22(26)13-27(31)32/h1-7,10-12,15,18H,8-9,13-14,16-17,28H2,(H,31,32).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 441.53 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 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)indazol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).