(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C19H14ClN5O2 — CID 59977455

IUPAC(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1c(Cc2ccccc2)[nH]c2ccc(Cl)cc12)c1nn[nH]n1
InChIInChI=1S/C19H14ClN5O2/c20-12-6-7-14-13(9-12)18(15(21-14)8-11-4-2-1-3-5-11)16(26)10-17(27)19-22-24-25-23-19/h1-7,9-10,21,26H,8H2,(H,22,23,24,25)/b16-10-
InChIKeyDPSWXIMQELCLIN-YBEGLDIGSA-N
MW379.81 g/mol
LogP3.71
Rot. Bonds5

About (Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 59977455) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is (Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID59977455
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1c(Cc2ccccc2)[nH]c2ccc(Cl)cc12)c1nn[nH]n1
InChIInChI=1S/C19H14ClN5O2/c20-12-6-7-14-13(9-12)18(15(21-14)8-11-4-2-1-3-5-11)16(26)10-17(27)19-22-24-25-23-19/h1-7,9-10,21,26H,8H2,(H,22,23,24,25)/b16-10-
InChIKeyDPSWXIMQELCLIN-YBEGLDIGSA-N
XLogP3.71
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 59977455) is (Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(/C=C(\O)c1c(Cc2ccccc2)[nH]c2ccc(Cl)cc12)c1nn[nH]n1.
What is the InChIKey of (Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is DPSWXIMQELCLIN-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c20-12-6-7-14-13(9-12)18(15(21-14)8-11-4-2-1-3-5-11)16(26)10-17(27)19-22-24-25-23-19/h1-7,9-10,21,26H,8H2,(H,22,23,24,25)/b16-10-.
What are the key properties of (Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 379.81 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 59977455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).