(2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol

C27H32N2O4S — CID 101341719

IUPAC(2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol
SMILESCOc1ccc2sc([C@@H]3CCN(C[C@H](O)COc4ccc5[nH]ccc5c4)[C@@H](C)C3)cc2c1OC
InChIInChI=1S/C27H32N2O4S/c1-17-12-19(26-14-22-25(34-26)7-6-24(31-2)27(22)32-3)9-11-29(17)15-20(30)16-33-21-4-5-23-18(13-21)8-10-28-23/h4-8,10,13-14,17,19-20,28,30H,9,11-12,15-16H2,1-3H3/t17-,19+,20-/m0/s1
InChIKeyCTTHHFUMWRBDMO-SXLOBPIMSA-N
MW480.63 g/mol
LogP5.41
Rot. Bonds8

About (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol

(2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol (PubChem CID 101341719) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol
PubChem CID101341719
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name(2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol
SMILESCOc1ccc2sc([C@@H]3CCN(C[C@H](O)COc4ccc5[nH]ccc5c4)[C@@H](C)C3)cc2c1OC
InChIInChI=1S/C27H32N2O4S/c1-17-12-19(26-14-22-25(34-26)7-6-24(31-2)27(22)32-3)9-11-29(17)15-20(30)16-33-21-4-5-23-18(13-21)8-10-28-23/h4-8,10,13-14,17,19-20,28,30H,9,11-12,15-16H2,1-3H3/t17-,19+,20-/m0/s1
InChIKeyCTTHHFUMWRBDMO-SXLOBPIMSA-N
XLogP5.41
TPSA66.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol (CID 101341719) is (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol is COc1ccc2sc([C@@H]3CCN(C[C@H](O)COc4ccc5[nH]ccc5c4)[C@@H](C)C3)cc2c1OC.
What is the InChIKey of (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol?
The InChIKey is CTTHHFUMWRBDMO-SXLOBPIMSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-17-12-19(26-14-22-25(34-26)7-6-24(31-2)27(22)32-3)9-11-29(17)15-20(30)16-33-21-4-5-23-18(13-21)8-10-28-23/h4-8,10,13-14,17,19-20,28,30H,9,11-12,15-16H2,1-3H3/t17-,19+,20-/m0/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol?
(2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol has a molecular weight of 480.63 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-(1H-indol-5-yloxy)propan-2-ol is sourced from PubChem (CID 101341719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).