2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid

C27H26N4O2 — CID 175326532

IUPAC2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)nc3)c12
InChIInChI=1S/C27H26N4O2/c32-25(33)15-19-9-4-5-10-20(19)16-29-27-26-22(11-6-12-24(26)30-31-27)21-13-14-23(28-17-21)18-7-2-1-3-8-18/h4-7,9-14,17H,1-3,8,15-16H2,(H,32,33)(H2,29,30,31)
InChIKeyNZCCVHOROJEMDH-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.82
Rot. Bonds7

About 2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid

2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid (PubChem CID 175326532) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid
PubChem CID175326532
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)nc3)c12
InChIInChI=1S/C27H26N4O2/c32-25(33)15-19-9-4-5-10-20(19)16-29-27-26-22(11-6-12-24(26)30-31-27)21-13-14-23(28-17-21)18-7-2-1-3-8-18/h4-7,9-14,17H,1-3,8,15-16H2,(H,32,33)(H2,29,30,31)
InChIKeyNZCCVHOROJEMDH-UHFFFAOYSA-N
XLogP5.82
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid (CID 175326532) is 2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)nc3)c12.
What is the InChIKey of 2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid?
The InChIKey is NZCCVHOROJEMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-25(33)15-19-9-4-5-10-20(19)16-29-27-26-22(11-6-12-24(26)30-31-27)21-13-14-23(28-17-21)18-7-2-1-3-8-18/h4-7,9-14,17H,1-3,8,15-16H2,(H,32,33)(H2,29,30,31).
What are the key properties of 2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid?
2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid has a molecular weight of 438.53 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 175326532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).