4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid

C26H21N5O3 — CID 45376868

IUPAC4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncc3)cc2c1
InChIInChI=1S/C26H21N5O3/c1-31-24(14-23(30-31)25(32)28-15-16-2-4-18(5-3-16)26(33)34)19-6-7-21-20(12-19)13-22(29-21)17-8-10-27-11-9-17/h2-14,29H,15H2,1H3,(H,28,32)(H,33,34)
InChIKeyKHBDSUQMGXRFJV-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.26
Rot. Bonds6

About 4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid

4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 45376868) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID45376868
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncc3)cc2c1
InChIInChI=1S/C26H21N5O3/c1-31-24(14-23(30-31)25(32)28-15-16-2-4-18(5-3-16)26(33)34)19-6-7-21-20(12-19)13-22(29-21)17-8-10-27-11-9-17/h2-14,29H,15H2,1H3,(H,28,32)(H,33,34)
InChIKeyKHBDSUQMGXRFJV-UHFFFAOYSA-N
XLogP4.26
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 45376868) is 4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid is Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncc3)cc2c1.
What is the InChIKey of 4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is KHBDSUQMGXRFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-31-24(14-23(30-31)25(32)28-15-16-2-4-18(5-3-16)26(33)34)19-6-7-21-20(12-19)13-22(29-21)17-8-10-27-11-9-17/h2-14,29H,15H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 451.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45376868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).