6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile

C23H22ClN3O3 — CID 118243502

IUPAC6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile
SMILESN#Cc1c(O[C@H]2CCOC2)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C23H22ClN3O3/c24-21-12-22-19(20(13-25)23(26-22)30-17-5-8-29-14-17)11-18(21)15-1-3-16(4-2-15)27-6-9-28-10-7-27/h1-4,11-12,17,26H,5-10,14H2/t17-/m0/s1
InChIKeyDWJVVPHAULMWQL-KRWDZBQOSA-N
MW423.90 g/mol
LogP4.36
Rot. Bonds4

About 6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile

6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile (PubChem CID 118243502) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile
PubChem CID118243502
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile
SMILESN#Cc1c(O[C@H]2CCOC2)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C23H22ClN3O3/c24-21-12-22-19(20(13-25)23(26-22)30-17-5-8-29-14-17)11-18(21)15-1-3-16(4-2-15)27-6-9-28-10-7-27/h1-4,11-12,17,26H,5-10,14H2/t17-/m0/s1
InChIKeyDWJVVPHAULMWQL-KRWDZBQOSA-N
XLogP4.36
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile?
The IUPAC name of 6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile (CID 118243502) is 6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile.
What is the SMILES notation for 6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile?
The canonical SMILES for 6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile is N#Cc1c(O[C@H]2CCOC2)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12.
What is the InChIKey of 6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile?
The InChIKey is DWJVVPHAULMWQL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c24-21-12-22-19(20(13-25)23(26-22)30-17-5-8-29-14-17)11-18(21)15-1-3-16(4-2-15)27-6-9-28-10-7-27/h1-4,11-12,17,26H,5-10,14H2/t17-/m0/s1.
What are the key properties of 6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile?
6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile has a molecular weight of 423.90 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(4-morpholin-4-ylphenyl)-2-[(3S)-oxolan-3-yl]oxy-1H-indole-3-carbonitrile is sourced from PubChem (CID 118243502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).