carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane

C21H23N3O3S — CID 165105605

IUPACcarbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane
SMILESC[C@H]1CCCN(C(=O)c2cnc3c(ccn3-c3ccccc3)c2)C1.O=C=O.S
InChIInChI=1S/C20H21N3O.CO2.H2S/c1-15-6-5-10-22(14-15)20(24)17-12-16-9-11-23(19(16)21-13-17)18-7-3-2-4-8-18;2-1-3;/h2-4,7-9,11-13,15H,5-6,10,14H2,1H3;;1H2/t15-;;/m0../s1
InChIKeyZBLMPCNWNIYVON-CKUXDGONSA-N
MW397.50 g/mol
LogP3.43
Rot. Bonds2

About carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane

carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane (PubChem CID 165105605) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane.

Molecular Properties

Compound Namecarbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane
PubChem CID165105605
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Namecarbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane
SMILESC[C@H]1CCCN(C(=O)c2cnc3c(ccn3-c3ccccc3)c2)C1.O=C=O.S
InChIInChI=1S/C20H21N3O.CO2.H2S/c1-15-6-5-10-22(14-15)20(24)17-12-16-9-11-23(19(16)21-13-17)18-7-3-2-4-8-18;2-1-3;/h2-4,7-9,11-13,15H,5-6,10,14H2,1H3;;1H2/t15-;;/m0../s1
InChIKeyZBLMPCNWNIYVON-CKUXDGONSA-N
XLogP3.43
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylpiperidin-1-yl)-(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 175586985
(1-phenylpyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone
CID 164780325
1-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)ethanone
CID 165056065
4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 167082153
[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811184
4-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
CID 156811294
[1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 178044013
piperidin-1-yl-(1-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 156810735
(3-methylpiperidin-1-yl)-(6-phenyl-3-pyridinyl)methanone
CID 110683661
[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 164969812
[2-[benzyl(methyl)amino]pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109256784
[5-[5-[(3S)-3-ethylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl] carbamate
CID 175586966

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane?
The IUPAC name of carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane (CID 165105605) is carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane.
What is the SMILES notation for carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane?
The canonical SMILES for carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane is C[C@H]1CCCN(C(=O)c2cnc3c(ccn3-c3ccccc3)c2)C1.O=C=O.S.
What is the InChIKey of carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane?
The InChIKey is ZBLMPCNWNIYVON-CKUXDGONSA-N. The full InChI is InChI=1S/C20H21N3O.CO2.H2S/c1-15-6-5-10-22(14-15)20(24)17-12-16-9-11-23(19(16)21-13-17)18-7-3-2-4-8-18;2-1-3;/h2-4,7-9,11-13,15H,5-6,10,14H2,1H3;;1H2/t15-;;/m0../s1.
What are the key properties of carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane?
carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane has a molecular weight of 397.50 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane is sourced from PubChem (CID 165105605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).