N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide

C26H24ClN3O5 — CID 78318900

IUPACN-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide
SMILESCC(=O)NC/C=C/c1ccc(-c2cc3c(C#N)c(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1
InChIInChI=1S/C26H24ClN3O5/c1-14(31)29-8-2-3-15-4-6-16(7-5-15)17-9-18-19(11-28)26(30-21(18)10-20(17)27)35-23-13-34-24-22(32)12-33-25(23)24/h2-7,9-10,22-25,30,32H,8,12-13H2,1H3,(H,29,31)/b3-2+/t22-,23-,24-,25-/m1/s1
InChIKeyRPZUQEMICHHYPC-OBMJPBGDSA-N
MW493.95 g/mol
LogP3.42
Rot. Bonds6

About N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide

N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide (PubChem CID 78318900) has the molecular formula C26H24ClN3O5 and a molecular weight of 493.95 g/mol. Its IUPAC name is N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide
PubChem CID78318900
Molecular FormulaC26H24ClN3O5
Molecular Weight493.95 g/mol
Exact Mass493.14
IUPAC NameN-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide
SMILESCC(=O)NC/C=C/c1ccc(-c2cc3c(C#N)c(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1
InChIInChI=1S/C26H24ClN3O5/c1-14(31)29-8-2-3-15-4-6-16(7-5-15)17-9-18-19(11-28)26(30-21(18)10-20(17)27)35-23-13-34-24-22(32)12-33-25(23)24/h2-7,9-10,22-25,30,32H,8,12-13H2,1H3,(H,29,31)/b3-2+/t22-,23-,24-,25-/m1/s1
InChIKeyRPZUQEMICHHYPC-OBMJPBGDSA-N
XLogP3.42
TPSA116.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide?
The IUPAC name of N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide (CID 78318900) is N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide.
What is the SMILES notation for N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide?
The canonical SMILES for N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide is CC(=O)NC/C=C/c1ccc(-c2cc3c(C#N)c(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1.
What is the InChIKey of N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide?
The InChIKey is RPZUQEMICHHYPC-OBMJPBGDSA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-14(31)29-8-2-3-15-4-6-16(7-5-15)17-9-18-19(11-28)26(30-21(18)10-20(17)27)35-23-13-34-24-22(32)12-33-25(23)24/h2-7,9-10,22-25,30,32H,8,12-13H2,1H3,(H,29,31)/b3-2+/t22-,23-,24-,25-/m1/s1.
What are the key properties of N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide?
N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide has a molecular weight of 493.95 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]prop-2-enyl]acetamide is sourced from PubChem (CID 78318900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).