3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid

C22H24IN5O3 — CID 68726088

IUPAC3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
SMILESCN1CCCCC1C(NC(=O)Nc1ccc2c(c1)c(I)nn2C(=O)O)c1ccccc1
InChIInChI=1S/C22H24IN5O3/c1-27-12-6-5-9-18(27)19(14-7-3-2-4-8-14)25-21(29)24-15-10-11-17-16(13-15)20(23)26-28(17)22(30)31/h2-4,7-8,10-11,13,18-19H,5-6,9,12H2,1H3,(H,30,31)(H2,24,25,29)
InChIKeySLQOXUNKLCFYHA-UHFFFAOYSA-N
MW533.37 g/mol
LogP4.51
Rot. Bonds4

About 3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid

3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid (PubChem CID 68726088) has the molecular formula C22H24IN5O3 and a molecular weight of 533.37 g/mol. Its IUPAC name is 3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
PubChem CID68726088
Molecular FormulaC22H24IN5O3
Molecular Weight533.37 g/mol
Exact Mass533.09
IUPAC Name3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
SMILESCN1CCCCC1C(NC(=O)Nc1ccc2c(c1)c(I)nn2C(=O)O)c1ccccc1
InChIInChI=1S/C22H24IN5O3/c1-27-12-6-5-9-18(27)19(14-7-3-2-4-8-14)25-21(29)24-15-10-11-17-16(13-15)20(23)26-28(17)22(30)31/h2-4,7-8,10-11,13,18-19H,5-6,9,12H2,1H3,(H,30,31)(H2,24,25,29)
InChIKeySLQOXUNKLCFYHA-UHFFFAOYSA-N
XLogP4.51
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.37
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
CID 68724354
1-(1H-indazol-6-yl)-3-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]urea
CID 25153813
1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea
CID 25152352
1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea
CID 68740421
1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea
CID 68794056
(1S)-N-methyl-1-[(2S)-1-methylpiperidin-2-yl]-1-phenylmethanamine
CID 67869065
2,3-dichloro-N-[(S)-[(2S)-1-methylazepan-2-yl]-phenylmethyl]benzamide
CID 129152159
2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide
CID 11339141
4-amino-3,5-dichloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]benzamide;hydrochloride
CID 67165144
4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide
CID 67165228
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
CID 69104804
[(2S)-1-methylpiperidin-2-yl]-phenylmethanol
CID 67164631

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid?
The IUPAC name of 3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid (CID 68726088) is 3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid.
What is the SMILES notation for 3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid?
The canonical SMILES for 3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid is CN1CCCCC1C(NC(=O)Nc1ccc2c(c1)c(I)nn2C(=O)O)c1ccccc1.
What is the InChIKey of 3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid?
The InChIKey is SLQOXUNKLCFYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN5O3/c1-27-12-6-5-9-18(27)19(14-7-3-2-4-8-14)25-21(29)24-15-10-11-17-16(13-15)20(23)26-28(17)22(30)31/h2-4,7-8,10-11,13,18-19H,5-6,9,12H2,1H3,(H,30,31)(H2,24,25,29).
What are the key properties of 3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid?
3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid has a molecular weight of 533.37 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid is sourced from PubChem (CID 68726088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).