(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide

C28H28N4O4 — CID 126199006

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide
SMILESC[C@H]1CCCCN1C(=O)Cn1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C28H28N4O4/c1-19-6-4-5-11-32(19)27(33)17-31-16-22(23-7-2-3-8-24(23)31)13-21(14-29)28(34)30-15-20-9-10-25-26(12-20)36-18-35-25/h2-3,7-10,12-13,16,19H,4-6,11,15,17-18H2,1H3,(H,30,34)/b21-13+/t19-/m0/s1
InChIKeyAXMPLXQQMQCIRA-IOVUBPJKSA-N
MW484.56 g/mol
LogP3.99
Rot. Bonds6

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide (PubChem CID 126199006) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide
PubChem CID126199006
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide
SMILESC[C@H]1CCCCN1C(=O)Cn1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C28H28N4O4/c1-19-6-4-5-11-32(19)27(33)17-31-16-22(23-7-2-3-8-24(23)31)13-21(14-29)28(34)30-15-20-9-10-25-26(12-20)36-18-35-25/h2-3,7-10,12-13,16,19H,4-6,11,15,17-18H2,1H3,(H,30,34)/b21-13+/t19-/m0/s1
InChIKeyAXMPLXQQMQCIRA-IOVUBPJKSA-N
XLogP3.99
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 126210710
(E)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126207424
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide
CID 124646319
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126207400
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 17371842
(E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 124540588
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17381836
N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 3148377
(E)-2-cyano-3-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203297
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234357
(E)-2-cyano-N-cycloheptyl-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234359
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide (CID 126199006) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide is C[C@H]1CCCCN1C(=O)Cn1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide?
The InChIKey is AXMPLXQQMQCIRA-IOVUBPJKSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-19-6-4-5-11-32(19)27(33)17-31-16-22(23-7-2-3-8-24(23)31)13-21(14-29)28(34)30-15-20-9-10-25-26(12-20)36-18-35-25/h2-3,7-10,12-13,16,19H,4-6,11,15,17-18H2,1H3,(H,30,34)/b21-13+/t19-/m0/s1.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide has a molecular weight of 484.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 126199006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).