N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide

C32H43N5O4S2 — CID 138630407

IUPACN-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide
SMILESCCCOC1CCNC1C(=O)NCc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)C(C)C)CC3)c2c1
InChIInChI=1S/C32H43N5O4S2/c1-4-16-41-29-10-13-34-30(29)32(38)35-19-22-8-9-26-27(23-6-5-7-24(18-23)31(33)42)20-37(28(26)17-22)25-11-14-36(15-12-25)43(39,40)21(2)3/h5-9,17-18,20-21,25,29-30,34H,4,10-16,19H2,1-3H3,(H2,33,42)(H,35,38)
InChIKeySDYGYFROXISTKB-UHFFFAOYSA-N
MW625.86 g/mol
LogP4.09
Rot. Bonds11

About N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide

N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide (PubChem CID 138630407) has the molecular formula C32H43N5O4S2 and a molecular weight of 625.86 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide
PubChem CID138630407
Molecular FormulaC32H43N5O4S2
Molecular Weight625.86 g/mol
Exact Mass625.28
IUPAC NameN-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide
SMILESCCCOC1CCNC1C(=O)NCc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)C(C)C)CC3)c2c1
InChIInChI=1S/C32H43N5O4S2/c1-4-16-41-29-10-13-34-30(29)32(38)35-19-22-8-9-26-27(23-6-5-7-24(18-23)31(33)42)20-37(28(26)17-22)25-11-14-36(15-12-25)43(39,40)21(2)3/h5-9,17-18,20-21,25,29-30,34H,4,10-16,19H2,1-3H3,(H2,33,42)(H,35,38)
InChIKeySDYGYFROXISTKB-UHFFFAOYSA-N
XLogP4.09
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.86
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide (CID 138630407) is N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide is CCCOC1CCNC1C(=O)NCc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)C(C)C)CC3)c2c1.
What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide?
The InChIKey is SDYGYFROXISTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4S2/c1-4-16-41-29-10-13-34-30(29)32(38)35-19-22-8-9-26-27(23-6-5-7-24(18-23)31(33)42)20-37(28(26)17-22)25-11-14-36(15-12-25)43(39,40)21(2)3/h5-9,17-18,20-21,25,29-30,34H,4,10-16,19H2,1-3H3,(H2,33,42)(H,35,38).
What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide?
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide has a molecular weight of 625.86 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 138630407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).