4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide

C29H32N6O3 — CID 58613964

IUPAC4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1[nH]ncc1CN(CCc1c[nH]c2cc(C)ccc12)C1CCc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C29H32N6O3/c1-18-3-7-23-21(15-31-25(23)13-18)11-12-35(17-22-16-32-33-28(22)29(37)30-2)26-9-6-20-14-19(4-8-24(20)26)5-10-27(36)34-38/h3-5,7-8,10,13-16,26,31,38H,6,9,11-12,17H2,1-2H3,(H,30,37)(H,32,33)(H,34,36)/b10-5+
InChIKeyZAVZSARUHSTSLC-BJMVGYQFSA-N
MW512.61 g/mol
LogP3.81
Rot. Bonds9

About 4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide

4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 58613964) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID58613964
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1[nH]ncc1CN(CCc1c[nH]c2cc(C)ccc12)C1CCc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C29H32N6O3/c1-18-3-7-23-21(15-31-25(23)13-18)11-12-35(17-22-16-32-33-28(22)29(37)30-2)26-9-6-20-14-19(4-8-24(20)26)5-10-27(36)34-38/h3-5,7-8,10,13-16,26,31,38H,6,9,11-12,17H2,1-2H3,(H,30,37)(H,32,33)(H,34,36)/b10-5+
InChIKeyZAVZSARUHSTSLC-BJMVGYQFSA-N
XLogP3.81
TPSA126.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.81
H-Bond Donors ≤ 55
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

4-[[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 90764209
N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838520
3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838077
3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838308
3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838728
5-[[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 76838151
N-hydroxy-3-[1-[(2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838938
methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614170
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58613601
3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838882
(E)-3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613851
(E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614017

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide (CID 58613964) is 4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide is CNC(=O)c1[nH]ncc1CN(CCc1c[nH]c2cc(C)ccc12)C1CCc2cc(/C=C/C(=O)NO)ccc21.
What is the InChIKey of 4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is ZAVZSARUHSTSLC-BJMVGYQFSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-18-3-7-23-21(15-31-25(23)13-18)11-12-35(17-22-16-32-33-28(22)29(37)30-2)26-9-6-20-14-19(4-8-24(20)26)5-10-27(36)34-38/h3-5,7-8,10,13-16,26,31,38H,6,9,11-12,17H2,1-2H3,(H,30,37)(H,32,33)(H,34,36)/b10-5+.
What are the key properties of 4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.81, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 58613964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).