(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone

C28H37ClN4O4S — CID 133071013

IUPAC(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone
SMILESCOCCn1c(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)cc2ccccc21
InChIInChI=1S/C28H37ClN4O4S/c1-21(2)30-12-7-13-33(38(4,35)36)26-19-24(29)11-10-23(26)20-31(15-14-30)28(34)27-18-22-8-5-6-9-25(22)32(27)16-17-37-3/h5-6,8-11,18-19,21H,7,12-17,20H2,1-4H3
InChIKeyKUMGFBCGZANZNK-UHFFFAOYSA-N
MW561.15 g/mol
LogP4.46
Rot. Bonds6

About (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone

(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone (PubChem CID 133071013) has the molecular formula C28H37ClN4O4S and a molecular weight of 561.15 g/mol. Its IUPAC name is (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone.

Molecular Properties

Compound Name(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone
PubChem CID133071013
Molecular FormulaC28H37ClN4O4S
Molecular Weight561.15 g/mol
Exact Mass560.22
IUPAC Name(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone
SMILESCOCCn1c(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)cc2ccccc21
InChIInChI=1S/C28H37ClN4O4S/c1-21(2)30-12-7-13-33(38(4,35)36)26-19-24(29)11-10-23(26)20-31(15-14-30)28(34)27-18-22-8-5-6-9-25(22)32(27)16-17-37-3/h5-6,8-11,18-19,21H,7,12-17,20H2,1-4H3
InChIKeyKUMGFBCGZANZNK-UHFFFAOYSA-N
XLogP4.46
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.15
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone?
The IUPAC name of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone (CID 133071013) is (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone.
What is the SMILES notation for (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone?
The canonical SMILES for (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone is COCCn1c(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)cc2ccccc21.
What is the InChIKey of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone?
The InChIKey is KUMGFBCGZANZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O4S/c1-21(2)30-12-7-13-33(38(4,35)36)26-19-24(29)11-10-23(26)20-31(15-14-30)28(34)27-18-22-8-5-6-9-25(22)32(27)16-17-37-3/h5-6,8-11,18-19,21H,7,12-17,20H2,1-4H3.
What are the key properties of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone?
(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone has a molecular weight of 561.15 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone is sourced from PubChem (CID 133071013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).