2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C83H76N10O6 — CID 159533096

IUPAC2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OCC1CC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C29H28N4O3.C29H27N3O2.C25H21N3O/c30-18-22-16-20(4-6-28(22)36-23-8-12-34-13-9-23)24-2-1-3-26-25(24)17-27(32-26)21-5-7-29(31-19-21)33-10-14-35-15-11-33;30-18-23-16-22(8-11-29(23)34-19-20-4-5-20)25-2-1-3-27-26(25)17-28(31-27)21-6-9-24(10-7-21)32-12-14-33-15-13-32;26-17-18-3-1-4-20(15-18)22-5-2-6-24-23(22)16-25(27-24)19-7-9-21(10-8-19)28-11-13-29-14-12-28/h1-7,16-17,19,23,32H,8-15H2;1-3,6-11,16-17,20,31H,4-5,12-15,19H2;1-10,15-16,27H,11-14H2
InChIKeyMDGBGTSBHXOWSI-UHFFFAOYSA-N
MW1309.58 g/mol
LogP16.37
Rot. Bonds14

About 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159533096) has the molecular formula C83H76N10O6 and a molecular weight of 1309.58 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID159533096
Molecular FormulaC83H76N10O6
Molecular Weight1309.58 g/mol
Exact Mass1308.59
IUPAC Name2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OCC1CC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C29H28N4O3.C29H27N3O2.C25H21N3O/c30-18-22-16-20(4-6-28(22)36-23-8-12-34-13-9-23)24-2-1-3-26-25(24)17-27(32-26)21-5-7-29(31-19-21)33-10-14-35-15-11-33;30-18-23-16-22(8-11-29(23)34-19-20-4-5-20)25-2-1-3-27-26(25)17-28(31-27)21-6-9-24(10-7-21)32-12-14-33-15-13-32;26-17-18-3-1-4-20(15-18)22-5-2-6-24-23(22)16-25(27-24)19-7-9-21(10-8-19)28-11-13-29-14-12-28/h1-7,16-17,19,23,32H,8-15H2;1-3,6-11,16-17,20,31H,4-5,12-15,19H2;1-10,15-16,27H,11-14H2
InChIKeyMDGBGTSBHXOWSI-UHFFFAOYSA-N
XLogP16.37
TPSA196.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.58
LogP ≤ 516.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

US10072001, Example 48
CID 118537428
US10072001, Example 81
CID 118537507
US10072001, Example 80
CID 118537567
US10072001, Example 18
CID 118537648
US10072001, Example 78
CID 118537678
US10072001, Example 45
CID 118537743
US10072001, Example 14
CID 118537750
US10072001, Example 124
CID 118537762
US10072001, Example 22
CID 118537870
4-[4-(2-pyridin-2-ylethoxy)-6-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-2-pyridinyl]morpholine
CID 58060121
4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
CID 68465647
5-[2-[4-(1H-indol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537505

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159533096) is 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OCC1CC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)c1.
What is the InChIKey of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is MDGBGTSBHXOWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3.C29H27N3O2.C25H21N3O/c30-18-22-16-20(4-6-28(22)36-23-8-12-34-13-9-23)24-2-1-3-26-25(24)17-27(32-26)21-5-7-29(31-19-21)33-10-14-35-15-11-33;30-18-23-16-22(8-11-29(23)34-19-20-4-5-20)25-2-1-3-27-26(25)17-28(31-27)21-6-9-24(10-7-21)32-12-14-33-15-13-32;26-17-18-3-1-4-20(15-18)22-5-2-6-24-23(22)16-25(27-24)19-7-9-21(10-8-19)28-11-13-29-14-12-28/h1-7,16-17,19,23,32H,8-15H2;1-3,6-11,16-17,20,31H,4-5,12-15,19H2;1-10,15-16,27H,11-14H2.
What are the key properties of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1309.58 g/mol, XLogP of 16.37, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159533096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).