2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile

C28H32ClN7O6S — CID 22711181

IUPAC2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile
SMILESCC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4[nH]c5ccc(Cl)cc5c4CC#N)CC3CC(=O)N3CCOCC3)oc2CN1
InChIInChI=1S/C28H32ClN7O6S/c1-17-12-23-24(15-31-17)42-26(32-23)28(38)36-7-6-35(16-19(36)14-25(37)34-8-10-41-11-9-34)43(39,40)27-20(4-5-30)21-13-18(29)2-3-22(21)33-27/h2-3,13,17,19,31,33H,4,6-12,14-16H2,1H3
InChIKeyQEQWMLUPGKIODE-UHFFFAOYSA-N
MW630.13 g/mol
LogP1.67
Rot. Bonds6

About 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile

2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile (PubChem CID 22711181) has the molecular formula C28H32ClN7O6S and a molecular weight of 630.13 g/mol. Its IUPAC name is 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile
PubChem CID22711181
Molecular FormulaC28H32ClN7O6S
Molecular Weight630.13 g/mol
Exact Mass629.18
IUPAC Name2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile
SMILESCC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4[nH]c5ccc(Cl)cc5c4CC#N)CC3CC(=O)N3CCOCC3)oc2CN1
InChIInChI=1S/C28H32ClN7O6S/c1-17-12-23-24(15-31-17)42-26(32-23)28(38)36-7-6-35(16-19(36)14-25(37)34-8-10-41-11-9-34)43(39,40)27-20(4-5-30)21-13-18(29)2-3-22(21)33-27/h2-3,13,17,19,31,33H,4,6-12,14-16H2,1H3
InChIKeyQEQWMLUPGKIODE-UHFFFAOYSA-N
XLogP1.67
TPSA164.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.13
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile (CID 22711181) is 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile is CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4[nH]c5ccc(Cl)cc5c4CC#N)CC3CC(=O)N3CCOCC3)oc2CN1.
What is the InChIKey of 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile?
The InChIKey is QEQWMLUPGKIODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O6S/c1-17-12-23-24(15-31-17)42-26(32-23)28(38)36-7-6-35(16-19(36)14-25(37)34-8-10-41-11-9-34)43(39,40)27-20(4-5-30)21-13-18(29)2-3-22(21)33-27/h2-3,13,17,19,31,33H,4,6-12,14-16H2,1H3.
What are the key properties of 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile?
2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile has a molecular weight of 630.13 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile is sourced from PubChem (CID 22711181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).