N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide

C25H22N4O3S — CID 20887835

IUPACN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CN3C(=O)c4cccnc4Sc4ccccc43)c2c1
InChIInChI=1S/C25H22N4O3S/c1-32-17-8-9-20-19(13-17)16(14-28-20)10-12-26-23(30)15-29-21-6-2-3-7-22(21)33-24-18(25(29)31)5-4-11-27-24/h2-9,11,13-14,28H,10,12,15H2,1H3,(H,26,30)
InChIKeyWKEGHPGVHARECJ-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.04
Rot. Bonds6

About N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide (PubChem CID 20887835) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
PubChem CID20887835
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CN3C(=O)c4cccnc4Sc4ccccc43)c2c1
InChIInChI=1S/C25H22N4O3S/c1-32-17-8-9-20-19(13-17)16(14-28-20)10-12-26-23(30)15-29-21-6-2-3-7-22(21)33-24-18(25(29)31)5-4-11-27-24/h2-9,11,13-14,28H,10,12,15H2,1H3,(H,26,30)
InChIKeyWKEGHPGVHARECJ-UHFFFAOYSA-N
XLogP4.04
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
The IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide (CID 20887835) is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide.
What is the SMILES notation for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
The canonical SMILES for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide is COc1ccc2[nH]cc(CCNC(=O)CN3C(=O)c4cccnc4Sc4ccccc43)c2c1.
What is the InChIKey of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
The InChIKey is WKEGHPGVHARECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-32-17-8-9-20-19(13-17)16(14-28-20)10-12-26-23(30)15-29-21-6-2-3-7-22(21)33-24-18(25(29)31)5-4-11-27-24/h2-9,11,13-14,28H,10,12,15H2,1H3,(H,26,30).
What are the key properties of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide?
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide has a molecular weight of 458.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide is sourced from PubChem (CID 20887835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).