methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate

C25H29ClN6O4 — CID 59049425

IUPACmethyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\Nc1ccc2c(Cl)c[nH]c2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C25H29ClN6O4/c1-36-25(35)18(13-27)23(29-16-7-8-17-19(26)14-28-21(17)12-16)30-20-6-2-3-11-32(24(20)34)15-22(33)31-9-4-5-10-31/h7-8,12,14,20,28-30H,2-6,9-11,15H2,1H3/b23-18+/t20-/m0/s1
InChIKeySESJBBBFIVZQEO-KNOQIOAQSA-N
MW513.00 g/mol
LogP2.73
Rot. Bonds7

About methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate

methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate (PubChem CID 59049425) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate
PubChem CID59049425
Molecular FormulaC25H29ClN6O4
Molecular Weight513.00 g/mol
Exact Mass512.19
IUPAC Namemethyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\Nc1ccc2c(Cl)c[nH]c2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C25H29ClN6O4/c1-36-25(35)18(13-27)23(29-16-7-8-17-19(26)14-28-21(17)12-16)30-20-6-2-3-11-32(24(20)34)15-22(33)31-9-4-5-10-31/h7-8,12,14,20,28-30H,2-6,9-11,15H2,1H3/b23-18+/t20-/m0/s1
InChIKeySESJBBBFIVZQEO-KNOQIOAQSA-N
XLogP2.73
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate (CID 59049425) is methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate is COC(=O)/C(C#N)=C(\Nc1ccc2c(Cl)c[nH]c2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate?
The InChIKey is SESJBBBFIVZQEO-KNOQIOAQSA-N. The full InChI is InChI=1S/C25H29ClN6O4/c1-36-25(35)18(13-27)23(29-16-7-8-17-19(26)14-28-21(17)12-16)30-20-6-2-3-11-32(24(20)34)15-22(33)31-9-4-5-10-31/h7-8,12,14,20,28-30H,2-6,9-11,15H2,1H3/b23-18+/t20-/m0/s1.
What are the key properties of methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate?
methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate has a molecular weight of 513.00 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate is sourced from PubChem (CID 59049425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).