N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C32H29N7OS2 — CID 138608691

IUPACN-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESNC(=S)c1cccc(-c2cn(C3CCN(c4nccs4)CC3)c3cc(CNC(=O)c4c[nH]c5ncccc45)ccc23)c1
InChIInChI=1S/C32H29N7OS2/c33-29(41)22-4-1-3-21(16-22)27-19-39(23-8-12-38(13-9-23)32-35-11-14-42-32)28-15-20(6-7-24(27)28)17-37-31(40)26-18-36-30-25(26)5-2-10-34-30/h1-7,10-11,14-16,18-19,23H,8-9,12-13,17H2,(H2,33,41)(H,34,36)(H,37,40)
InChIKeyOFWNWDBORPKOCW-UHFFFAOYSA-N
MW591.77 g/mol
LogP6.05
Rot. Bonds7

About N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 138608691) has the molecular formula C32H29N7OS2 and a molecular weight of 591.77 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID138608691
Molecular FormulaC32H29N7OS2
Molecular Weight591.77 g/mol
Exact Mass591.19
IUPAC NameN-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESNC(=S)c1cccc(-c2cn(C3CCN(c4nccs4)CC3)c3cc(CNC(=O)c4c[nH]c5ncccc45)ccc23)c1
InChIInChI=1S/C32H29N7OS2/c33-29(41)22-4-1-3-21(16-22)27-19-39(23-8-12-38(13-9-23)32-35-11-14-42-32)28-15-20(6-7-24(27)28)17-37-31(40)26-18-36-30-25(26)5-2-10-34-30/h1-7,10-11,14-16,18-19,23H,8-9,12-13,17H2,(H2,33,41)(H,34,36)(H,37,40)
InChIKeyOFWNWDBORPKOCW-UHFFFAOYSA-N
XLogP6.05
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 138608691) is N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is NC(=S)c1cccc(-c2cn(C3CCN(c4nccs4)CC3)c3cc(CNC(=O)c4c[nH]c5ncccc45)ccc23)c1.
What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is OFWNWDBORPKOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7OS2/c33-29(41)22-4-1-3-21(16-22)27-19-39(23-8-12-38(13-9-23)32-35-11-14-42-32)28-15-20(6-7-24(27)28)17-37-31(40)26-18-36-30-25(26)5-2-10-34-30/h1-7,10-11,14-16,18-19,23H,8-9,12-13,17H2,(H2,33,41)(H,34,36)(H,37,40).
What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[[3-(3-carbamothioylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 591.77 g/mol, XLogP of 6.05, 7 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-(1,3-thiazol-2-yl)piperidin-4-yl]indol-6-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 138608691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).