2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H32N4O4 — CID 142124096

IUPAC2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(/C=C/c1c#cc(CN(CCOC(=O)N2CCc3ccccc3C2)CCc2c[nH]c3ccccc23)cc1)NO
InChIInChI=1S/C32H32N4O4/c37-31(34-39)14-13-24-9-11-25(12-10-24)22-35(17-15-27-21-33-30-8-4-3-7-29(27)30)19-20-40-32(38)36-18-16-26-5-1-2-6-28(26)23-36/h1-9,11,13-14,21,33,39H,15-20,22-23H2,(H,34,37)/b14-13+
InChIKeyMWTKCNJQIHEMHK-BUHFOSPRSA-N
MW536.63 g/mol
LogP4.53
Rot. Bonds10

About 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142124096) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142124096
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(/C=C/c1c#cc(CN(CCOC(=O)N2CCc3ccccc3C2)CCc2c[nH]c3ccccc23)cc1)NO
InChIInChI=1S/C32H32N4O4/c37-31(34-39)14-13-24-9-11-25(12-10-24)22-35(17-15-27-21-33-30-8-4-3-7-29(27)30)19-20-40-32(38)36-18-16-26-5-1-2-6-28(26)23-36/h1-9,11,13-14,21,33,39H,15-20,22-23H2,(H,34,37)/b14-13+
InChIKeyMWTKCNJQIHEMHK-BUHFOSPRSA-N
XLogP4.53
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 20579304
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate
CID 20579313
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate
CID 20579306
ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26551169
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 75098577
3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838850
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838719
3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(1H-indol-3-yl)ethylamino]-2-pyridinyl]methanone
CID 109191971
N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine
CID 89311643
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 20579430

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142124096) is 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(/C=C/c1c#cc(CN(CCOC(=O)N2CCc3ccccc3C2)CCc2c[nH]c3ccccc23)cc1)NO.
What is the InChIKey of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MWTKCNJQIHEMHK-BUHFOSPRSA-N. The full InChI is InChI=1S/C32H32N4O4/c37-31(34-39)14-13-24-9-11-25(12-10-24)22-35(17-15-27-21-33-30-8-4-3-7-29(27)30)19-20-40-32(38)36-18-16-26-5-1-2-6-28(26)23-36/h1-9,11,13-14,21,33,39H,15-20,22-23H2,(H,34,37)/b14-13+.
What are the key properties of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142124096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).