(Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid

C13H14NO5P — CID 6477471

IUPAC(Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid
SMILESCOP(=O)(OC)/C(=C\c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H14NO5P/c1-18-20(17,19-2)12(13(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-8,14H,1-2H3,(H,15,16)/b12-7-
InChIKeyRSZCOKNQGBVIPH-GHXNOFRVSA-N
MW295.23 g/mol
LogP3.08
Rot. Bonds5

About (Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid

(Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid (PubChem CID 6477471) has the molecular formula C13H14NO5P and a molecular weight of 295.23 g/mol. Its IUPAC name is (Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid
PubChem CID6477471
Molecular FormulaC13H14NO5P
Molecular Weight295.23 g/mol
Exact Mass295.06
IUPAC Name(Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid
SMILESCOP(=O)(OC)/C(=C\c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H14NO5P/c1-18-20(17,19-2)12(13(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-8,14H,1-2H3,(H,15,16)/b12-7-
InChIKeyRSZCOKNQGBVIPH-GHXNOFRVSA-N
XLogP3.08
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-(1H-indol-3-yl)prop-2-enoic acid
CID 85336038
(Z)-2-fluoro-3-(1H-indol-3-yl)prop-2-enoic acid
CID 67920432
ethyl 2-acetyloxy-3-(1H-indol-3-yl)prop-2-enoate
CID 54348317
3-(2,2-dibromoethenyl)-1H-indole
CID 130532177
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304
(E)-3-(1H-indol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706411
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864
N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 124658214
N-[(3Z)-3-(1H-indol-3-ylmethylidene)-4-oxopent-1-en-2-yl]acetamide
CID 142165781
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
3-[(E)-2-diethoxyphosphorylethenyl]-1H-indole
CID 11716075

Frequently Asked Questions

What is the IUPAC name of (Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid (CID 6477471) is (Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid is COP(=O)(OC)/C(=C\c1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is RSZCOKNQGBVIPH-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H14NO5P/c1-18-20(17,19-2)12(13(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-8,14H,1-2H3,(H,15,16)/b12-7-.
What are the key properties of (Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid?
(Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 295.23 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-dimethoxyphosphoryl-3-(1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 6477471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).