(2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide

C24H30N4O4 — CID 167572684

IUPAC(2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide
SMILESC=C/C(=C\C=C\C(=O)N(C)C)C(=O)NC1=Nc2c(N3CCCOCC3)ccc(OC)c2C1
InChIInChI=1S/C24H30N4O4/c1-5-17(8-6-9-22(29)27(2)3)24(30)26-21-16-18-20(31-4)11-10-19(23(18)25-21)28-12-7-14-32-15-13-28/h5-6,8-11H,1,7,12-16H2,2-4H3,(H,25,26,30)/b9-6+,17-8+
InChIKeyGCRYWRNCCVKMKC-LQWOVWEESA-N
MW438.53 g/mol
LogP2.38
Rot. Bonds6

About (2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide

(2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide (PubChem CID 167572684) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide.

Molecular Properties

Compound Name(2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide
PubChem CID167572684
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide
SMILESC=C/C(=C\C=C\C(=O)N(C)C)C(=O)NC1=Nc2c(N3CCCOCC3)ccc(OC)c2C1
InChIInChI=1S/C24H30N4O4/c1-5-17(8-6-9-22(29)27(2)3)24(30)26-21-16-18-20(31-4)11-10-19(23(18)25-21)28-12-7-14-32-15-13-28/h5-6,8-11H,1,7,12-16H2,2-4H3,(H,25,26,30)/b9-6+,17-8+
InChIKeyGCRYWRNCCVKMKC-LQWOVWEESA-N
XLogP2.38
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide?
The IUPAC name of (2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide (CID 167572684) is (2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide.
What is the SMILES notation for (2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide?
The canonical SMILES for (2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide is C=C/C(=C\C=C\C(=O)N(C)C)C(=O)NC1=Nc2c(N3CCCOCC3)ccc(OC)c2C1.
What is the InChIKey of (2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide?
The InChIKey is GCRYWRNCCVKMKC-LQWOVWEESA-N. The full InChI is InChI=1S/C24H30N4O4/c1-5-17(8-6-9-22(29)27(2)3)24(30)26-21-16-18-20(31-4)11-10-19(23(18)25-21)28-12-7-14-32-15-13-28/h5-6,8-11H,1,7,12-16H2,2-4H3,(H,25,26,30)/b9-6+,17-8+.
What are the key properties of (2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide?
(2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide has a molecular weight of 438.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethenyl-N-[4-methoxy-7-(1,4-oxazepan-4-yl)-3H-indol-2-yl]-N',N'-dimethylhexa-2,4-dienediamide is sourced from PubChem (CID 167572684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).