(S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol

C27H29N3O4S — CID 163519486

IUPAC(S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol
SMILESCO[C@H](O)c1ccc(Cn2ccc3cc(C4CCN(S(=O)(=O)c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C27H29N3O4S/c1-34-27(31)22-9-7-20(8-10-22)19-29-14-11-23-17-24(18-28-26(23)29)21-12-15-30(16-13-21)35(32,33)25-5-3-2-4-6-25/h2-11,14,17-18,21,27,31H,12-13,15-16,19H2,1H3/t27-/m0/s1
InChIKeyDJNGRUSFOQUSOZ-MHZLTWQESA-N
MW491.61 g/mol
LogP4.29
Rot. Bonds7

About (S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol

(S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol (PubChem CID 163519486) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is (S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol.

Molecular Properties

Compound Name(S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol
PubChem CID163519486
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name(S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol
SMILESCO[C@H](O)c1ccc(Cn2ccc3cc(C4CCN(S(=O)(=O)c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C27H29N3O4S/c1-34-27(31)22-9-7-20(8-10-22)19-29-14-11-23-17-24(18-28-26(23)29)21-12-15-30(16-13-21)35(32,33)25-5-3-2-4-6-25/h2-11,14,17-18,21,27,31H,12-13,15-16,19H2,1H3/t27-/m0/s1
InChIKeyDJNGRUSFOQUSOZ-MHZLTWQESA-N
XLogP4.29
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol?
The IUPAC name of (S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol (CID 163519486) is (S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol.
What is the SMILES notation for (S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol?
The canonical SMILES for (S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol is CO[C@H](O)c1ccc(Cn2ccc3cc(C4CCN(S(=O)(=O)c5ccccc5)CC4)cnc32)cc1.
What is the InChIKey of (S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol?
The InChIKey is DJNGRUSFOQUSOZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-34-27(31)22-9-7-20(8-10-22)19-29-14-11-23-17-24(18-28-26(23)29)21-12-15-30(16-13-21)35(32,33)25-5-3-2-4-6-25/h2-11,14,17-18,21,27,31H,12-13,15-16,19H2,1H3/t27-/m0/s1.
What are the key properties of (S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol?
(S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol has a molecular weight of 491.61 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol is sourced from PubChem (CID 163519486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).