2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid

C27H27N3O4 — CID 71576991

IUPAC2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCOC[C@H](C)NC(=O)c1ccc2c(c1)c(C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H27N3O4/c1-17(16-34-3)28-26(31)21-12-13-25-24(14-21)18(2)29-30(25)15-19-8-10-20(11-9-19)22-6-4-5-7-23(22)27(32)33/h4-14,17H,15-16H2,1-3H3,(H,28,31)(H,32,33)/t17-/m0/s1
InChIKeyBKVCPGWNOZQWPV-KRWDZBQOSA-N
MW457.53 g/mol
LogP4.52
Rot. Bonds8

About 2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71576991) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71576991
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCOC[C@H](C)NC(=O)c1ccc2c(c1)c(C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H27N3O4/c1-17(16-34-3)28-26(31)21-12-13-25-24(14-21)18(2)29-30(25)15-19-8-10-20(11-9-19)22-6-4-5-7-23(22)27(32)33/h4-14,17H,15-16H2,1-3H3,(H,28,31)(H,32,33)/t17-/m0/s1
InChIKeyBKVCPGWNOZQWPV-KRWDZBQOSA-N
XLogP4.52
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (CID 71576991) is 2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is COC[C@H](C)NC(=O)c1ccc2c(c1)c(C)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BKVCPGWNOZQWPV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17(16-34-3)28-26(31)21-12-13-25-24(14-21)18(2)29-30(25)15-19-8-10-20(11-9-19)22-6-4-5-7-23(22)27(32)33/h4-14,17H,15-16H2,1-3H3,(H,28,31)(H,32,33)/t17-/m0/s1.
What are the key properties of 2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 457.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71576991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).