benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate

C28H23N5O5 — CID 10973246

IUPACbenzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate
SMILESCOc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccc(C(=O)OCc4ccccc4)cc23)cc1
InChIInChI=1S/C28H23N5O5/c1-37-21-10-7-18(8-11-21)16-33-27(30-31-32-33)26(35)14-25(34)23-15-29-24-12-9-20(13-22(23)24)28(36)38-17-19-5-3-2-4-6-19/h2-15,29,34H,16-17H2,1H3/b25-14-
InChIKeyXDZLPFKWDXQVSQ-QFEZKATASA-N
MW509.52 g/mol
LogP4.35
Rot. Bonds9

About benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate

benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate (PubChem CID 10973246) has the molecular formula C28H23N5O5 and a molecular weight of 509.52 g/mol. Its IUPAC name is benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate
PubChem CID10973246
Molecular FormulaC28H23N5O5
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Namebenzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate
SMILESCOc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccc(C(=O)OCc4ccccc4)cc23)cc1
InChIInChI=1S/C28H23N5O5/c1-37-21-10-7-18(8-11-21)16-33-27(30-31-32-33)26(35)14-25(34)23-15-29-24-12-9-20(13-22(23)24)28(36)38-17-19-5-3-2-4-6-19/h2-15,29,34H,16-17H2,1H3/b25-14-
InChIKeyXDZLPFKWDXQVSQ-QFEZKATASA-N
XLogP4.35
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

dibenzyl 1H-indole-3,5-dicarboxylate
CID 11617934
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride
CID 158633684
ethyl 3-benzoyl-1H-indole-5-carboxylate
CID 10589798
1-benzyltetrazole-5-carboxamide
CID 122714819
ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
CID 170857381
benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate
CID 139635601
ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
CID 79317603
N-benzyl-2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 113208378
(4-methoxyphenyl)methyl 6-oxo-1H-pyridine-3-carboxylate
CID 47143064
5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate
CID 91499195
ethyl 4-[(5-methoxy-1H-indole-3-carbonyl)amino]benzoate
CID 113206116

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate?
The IUPAC name of benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate (CID 10973246) is benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate.
What is the SMILES notation for benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate?
The canonical SMILES for benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate is COc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccc(C(=O)OCc4ccccc4)cc23)cc1.
What is the InChIKey of benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate?
The InChIKey is XDZLPFKWDXQVSQ-QFEZKATASA-N. The full InChI is InChI=1S/C28H23N5O5/c1-37-21-10-7-18(8-11-21)16-33-27(30-31-32-33)26(35)14-25(34)23-15-29-24-12-9-20(13-22(23)24)28(36)38-17-19-5-3-2-4-6-19/h2-15,29,34H,16-17H2,1H3/b25-14-.
What are the key properties of benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate?
benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate has a molecular weight of 509.52 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(Z)-1-hydroxy-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-oxoprop-1-enyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 10973246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).