N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide

C25H23N3O3S — CID 58395971

IUPACN-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
SMILESO=S(=O)(NCCCO)c1cccc(-c2cc3c(-c4cccc5c4C=CC5)ccnc3[nH]2)c1
InChIInChI=1S/C25H23N3O3S/c29-14-4-12-27-32(30,31)19-8-1-7-18(15-19)24-16-23-22(11-13-26-25(23)28-24)21-10-3-6-17-5-2-9-20(17)21/h1-3,6-11,13,15-16,27,29H,4-5,12,14H2,(H,26,28)
InChIKeyGAIDQQHUTOQXKT-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.13
Rot. Bonds7

About N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide

N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide (PubChem CID 58395971) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
PubChem CID58395971
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
SMILESO=S(=O)(NCCCO)c1cccc(-c2cc3c(-c4cccc5c4C=CC5)ccnc3[nH]2)c1
InChIInChI=1S/C25H23N3O3S/c29-14-4-12-27-32(30,31)19-8-1-7-18(15-19)24-16-23-22(11-13-26-25(23)28-24)21-10-3-6-17-5-2-9-20(17)21/h1-3,6-11,13,15-16,27,29H,4-5,12,14H2,(H,26,28)
InChIKeyGAIDQQHUTOQXKT-UHFFFAOYSA-N
XLogP4.13
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
The IUPAC name of N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide (CID 58395971) is N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
The canonical SMILES for N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide is O=S(=O)(NCCCO)c1cccc(-c2cc3c(-c4cccc5c4C=CC5)ccnc3[nH]2)c1.
What is the InChIKey of N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
The InChIKey is GAIDQQHUTOQXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c29-14-4-12-27-32(30,31)19-8-1-7-18(15-19)24-16-23-22(11-13-26-25(23)28-24)21-10-3-6-17-5-2-9-20(17)21/h1-3,6-11,13,15-16,27,29H,4-5,12,14H2,(H,26,28).
What are the key properties of N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide?
N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-3-[4-(1H-inden-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide is sourced from PubChem (CID 58395971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).