N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C24H22N4O3S — CID 167855956

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C24H22N4O3S/c29-15-18(13-17-14-27-23-4-2-1-3-21(17)23)28-32(30,31)19-7-5-16(6-8-19)20-9-11-25-24-22(20)10-12-26-24/h1-12,14,18,27-29H,13,15H2,(H,25,26)/t18-/m1/s1
InChIKeyNVADFOLQKVWUEP-GOSISDBHSA-N
MW446.53 g/mol
LogP3.59
Rot. Bonds7

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 167855956) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID167855956
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C24H22N4O3S/c29-15-18(13-17-14-27-23-4-2-1-3-21(17)23)28-32(30,31)19-7-5-16(6-8-19)20-9-11-25-24-22(20)10-12-26-24/h1-12,14,18,27-29H,13,15H2,(H,25,26)/t18-/m1/s1
InChIKeyNVADFOLQKVWUEP-GOSISDBHSA-N
XLogP3.59
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 167855956) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is NVADFOLQKVWUEP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22N4O3S/c29-15-18(13-17-14-27-23-4-2-1-3-21(17)23)28-32(30,31)19-7-5-16(6-8-19)20-9-11-25-24-22(20)10-12-26-24/h1-12,14,18,27-29H,13,15H2,(H,25,26)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 167855956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).