methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C29H32N4O2 — CID 76838524

IUPACmethyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1cn(C)c2ccccc12)Cc1cnn(C)c1
InChIInChI=1S/C29H32N4O2/c1-31-20-24(25-6-4-5-7-27(25)31)14-15-33(19-22-17-30-32(2)18-22)28-12-10-23-16-21(8-11-26(23)28)9-13-29(34)35-3/h4-9,11,13,16-18,20,28H,10,12,14-15,19H2,1-3H3
InChIKeyBVJMNIUUMPJALA-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.83
Rot. Bonds8

About methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76838524) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID76838524
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Namemethyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1cn(C)c2ccccc12)Cc1cnn(C)c1
InChIInChI=1S/C29H32N4O2/c1-31-20-24(25-6-4-5-7-27(25)31)14-15-33(19-22-17-30-32(2)18-22)28-12-10-23-16-21(8-11-26(23)28)9-13-29(34)35-3/h4-9,11,13,16-18,20,28H,10,12,14-15,19H2,1-3H3
InChIKeyBVJMNIUUMPJALA-UHFFFAOYSA-N
XLogP4.83
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838014
methyl (E)-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614190
methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613870
3-[1-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838838
3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(1-methylindol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838537
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
4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid
CID 58614522
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(4-methylsulfanylphenyl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837970
methyl (E)-3-[1-[(4-carbamoylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614385
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(methanesulfonamidomethyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838139
methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837942
methyl 3-[1-[2-(1H-indol-3-yl)ethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838930

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76838524) is methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1cn(C)c2ccccc12)Cc1cnn(C)c1.
What is the InChIKey of methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is BVJMNIUUMPJALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-31-20-24(25-6-4-5-7-27(25)31)14-15-33(19-22-17-30-32(2)18-22)28-12-10-23-16-21(8-11-26(23)28)9-13-29(34)35-3/h4-9,11,13,16-18,20,28H,10,12,14-15,19H2,1-3H3.
What are the key properties of methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 468.60 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76838524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).