2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid

C16H17N3O4 — CID 86291270

IUPAC2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1(CO)CC1/C=C/c1ccc2[nH]ncc2c1
InChIInChI=1S/C16H17N3O4/c20-9-16(15(23)17-8-14(21)22)6-12(16)3-1-10-2-4-13-11(5-10)7-18-19-13/h1-5,7,12,20H,6,8-9H2,(H,17,23)(H,18,19)(H,21,22)/b3-1+
InChIKeyFLOASMOMWPZJQK-HNQUOIGGSA-N
MW315.33 g/mol
LogP0.78
Rot. Bonds6

About 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid

2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid (PubChem CID 86291270) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid
PubChem CID86291270
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1(CO)CC1/C=C/c1ccc2[nH]ncc2c1
InChIInChI=1S/C16H17N3O4/c20-9-16(15(23)17-8-14(21)22)6-12(16)3-1-10-2-4-13-11(5-10)7-18-19-13/h1-5,7,12,20H,6,8-9H2,(H,17,23)(H,18,19)(H,21,22)/b3-1+
InChIKeyFLOASMOMWPZJQK-HNQUOIGGSA-N
XLogP0.78
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid with MolForge

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Related Compounds

N-[3-(1H-indazol-5-yl)prop-2-enyl]acetamide
CID 169465579
4-(1H-indazol-5-yl)but-3-en-1-ol
CID 170476685
2-(1H-indazol-5-yl)acetic acid
CID 39103838
3-(1H-indazole-5-carbonylamino)butanoic acid
CID 43172665
3-(1H-indazole-5-carbonylamino)propanoic acid
CID 43354730
N-(2-amino-2-oxoethyl)-1H-indazole-5-carboxamide
CID 63929072
tert-butyl N-(1H-indazol-5-ylmethyl)carbamate
CID 59462463
2-(1H-indazol-5-ylamino)butanedioic acid
CID 21102094
N-[(2R)-1-hydroxypropan-2-yl]-1H-indazole-5-carboxamide
CID 79027801
3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800011
1H-indazol-5-yl 2-hydroxyacetate
CID 117051739
N-(1H-indazol-5-ylmethyl)propanamide
CID 165111571

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid (CID 86291270) is 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid is O=C(O)CNC(=O)C1(CO)CC1/C=C/c1ccc2[nH]ncc2c1.
What is the InChIKey of 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid?
The InChIKey is FLOASMOMWPZJQK-HNQUOIGGSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-9-16(15(23)17-8-14(21)22)6-12(16)3-1-10-2-4-13-11(5-10)7-18-19-13/h1-5,7,12,20H,6,8-9H2,(H,17,23)(H,18,19)(H,21,22)/b3-1+.
What are the key properties of 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid?
2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid has a molecular weight of 315.33 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)-2-[(E)-2-(1H-indazol-5-yl)ethenyl]cyclopropanecarbonyl]amino]acetic acid is sourced from PubChem (CID 86291270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).