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

C24H24ClN3O4 — CID 118243516

IUPAC6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile
SMILESN#Cc1c(O[C@@H]2CO[C@H](CO)C2)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C24H24ClN3O4/c25-22-11-23-20(21(12-26)24(27-23)32-18-9-17(13-29)31-14-18)10-19(22)15-1-3-16(4-2-15)28-5-7-30-8-6-28/h1-4,10-11,17-18,27,29H,5-9,13-14H2/t17-,18-/m0/s1
InChIKeyIDIKDCSPLPBNDM-ROUUACIJSA-N
MW453.93 g/mol
LogP3.73
Rot. Bonds5

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

6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile (PubChem CID 118243516) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile
PubChem CID118243516
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile
SMILESN#Cc1c(O[C@@H]2CO[C@H](CO)C2)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C24H24ClN3O4/c25-22-11-23-20(21(12-26)24(27-23)32-18-9-17(13-29)31-14-18)10-19(22)15-1-3-16(4-2-15)28-5-7-30-8-6-28/h1-4,10-11,17-18,27,29H,5-9,13-14H2/t17-,18-/m0/s1
InChIKeyIDIKDCSPLPBNDM-ROUUACIJSA-N
XLogP3.73
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile?
The IUPAC name of 6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile (CID 118243516) is 6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile?
The canonical SMILES for 6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile is N#Cc1c(O[C@@H]2CO[C@H](CO)C2)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12.
What is the InChIKey of 6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile?
The InChIKey is IDIKDCSPLPBNDM-ROUUACIJSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c25-22-11-23-20(21(12-26)24(27-23)32-18-9-17(13-29)31-14-18)10-19(22)15-1-3-16(4-2-15)28-5-7-30-8-6-28/h1-4,10-11,17-18,27,29H,5-9,13-14H2/t17-,18-/m0/s1.
What are the key properties of 6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile?
6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile has a molecular weight of 453.93 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(4-morpholin-4-ylphenyl)-1H-indole-3-carbonitrile is sourced from PubChem (CID 118243516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).