[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate

C22H25N3O3S — CID 67174622

IUPAC[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2ccc(CN3CCC(CO)CC3)cc2c1Sc1ccccc1
InChIInChI=1S/C22H25N3O3S/c23-22(27)28-21-20(29-17-4-2-1-3-5-17)18-12-16(6-7-19(18)24-21)13-25-10-8-15(14-26)9-11-25/h1-7,12,15,24,26H,8-11,13-14H2,(H2,23,27)
InChIKeyRVFQONOXRWUTDP-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.98
Rot. Bonds6

About [5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate

[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate (PubChem CID 67174622) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is [5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate.

Molecular Properties

Compound Name[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
PubChem CID67174622
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2ccc(CN3CCC(CO)CC3)cc2c1Sc1ccccc1
InChIInChI=1S/C22H25N3O3S/c23-22(27)28-21-20(29-17-4-2-1-3-5-17)18-12-16(6-7-19(18)24-21)13-25-10-8-15(14-26)9-11-25/h1-7,12,15,24,26H,8-11,13-14H2,(H2,23,27)
InChIKeyRVFQONOXRWUTDP-UHFFFAOYSA-N
XLogP3.98
TPSA91.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The IUPAC name of [5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate (CID 67174622) is [5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate.
What is the SMILES notation for [5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The canonical SMILES for [5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate is NC(=O)Oc1[nH]c2ccc(CN3CCC(CO)CC3)cc2c1Sc1ccccc1.
What is the InChIKey of [5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The InChIKey is RVFQONOXRWUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c23-22(27)28-21-20(29-17-4-2-1-3-5-17)18-12-16(6-7-19(18)24-21)13-25-10-8-15(14-26)9-11-25/h1-7,12,15,24,26H,8-11,13-14H2,(H2,23,27).
What are the key properties of [5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate has a molecular weight of 411.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate is sourced from PubChem (CID 67174622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).