[1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid

C21H18ClN2O4P — CID 25264110

IUPAC[1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
SMILESCn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cccc(Cl)c21
InChIInChI=1S/C21H18ClN2O4P/c1-24-12-17(16-7-4-8-18(22)19(16)24)20(29(26,27)28)21(25)23-15-10-9-13-5-2-3-6-14(13)11-15/h2-12,20H,1H3,(H,23,25)(H2,26,27,28)
InChIKeyVMBXBNVLHZJJBW-UHFFFAOYSA-N
MW428.81 g/mol
LogP4.84
Rot. Bonds4

About [1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid

[1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid (PubChem CID 25264110) has the molecular formula C21H18ClN2O4P and a molecular weight of 428.81 g/mol. Its IUPAC name is [1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
PubChem CID25264110
Molecular FormulaC21H18ClN2O4P
Molecular Weight428.81 g/mol
Exact Mass428.07
IUPAC Name[1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
SMILESCn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cccc(Cl)c21
InChIInChI=1S/C21H18ClN2O4P/c1-24-12-17(16-7-4-8-18(22)19(16)24)20(29(26,27)28)21(25)23-15-10-9-13-5-2-3-6-14(13)11-15/h2-12,20H,1H3,(H,23,25)(H2,26,27,28)
InChIKeyVMBXBNVLHZJJBW-UHFFFAOYSA-N
XLogP4.84
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.81
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid?
The IUPAC name of [1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid (CID 25264110) is [1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid?
The canonical SMILES for [1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid is Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cccc(Cl)c21.
What is the InChIKey of [1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid?
The InChIKey is VMBXBNVLHZJJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN2O4P/c1-24-12-17(16-7-4-8-18(22)19(16)24)20(29(26,27)28)21(25)23-15-10-9-13-5-2-3-6-14(13)11-15/h2-12,20H,1H3,(H,23,25)(H2,26,27,28).
What are the key properties of [1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid?
[1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid has a molecular weight of 428.81 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 25264110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).