2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide

C23H22BN3OS — CID 58279333

IUPAC2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide
SMILESO=C(Nc1bccs1)c1cccc2c1N=C(c1cccc(CN3CCCC3)c1)C2
InChIInChI=1S/C23H22BN3OS/c28-22(26-23-24-9-12-29-23)19-8-4-7-18-14-20(25-21(18)19)17-6-3-5-16(13-17)15-27-10-1-2-11-27/h3-9,12-13H,1-2,10-11,14-15H2,(H,26,28)
InChIKeyILQWTZOXEJHPBI-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.61
Rot. Bonds5

About 2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide

2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide (PubChem CID 58279333) has the molecular formula C23H22BN3OS and a molecular weight of 399.33 g/mol. Its IUPAC name is 2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide.

Molecular Properties

Compound Name2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide
PubChem CID58279333
Molecular FormulaC23H22BN3OS
Molecular Weight399.33 g/mol
Exact Mass399.16
IUPAC Name2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide
SMILESO=C(Nc1bccs1)c1cccc2c1N=C(c1cccc(CN3CCCC3)c1)C2
InChIInChI=1S/C23H22BN3OS/c28-22(26-23-24-9-12-29-23)19-8-4-7-18-14-20(25-21(18)19)17-6-3-5-16(13-17)15-27-10-1-2-11-27/h3-9,12-13H,1-2,10-11,14-15H2,(H,26,28)
InChIKeyILQWTZOXEJHPBI-UHFFFAOYSA-N
XLogP4.61
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

potassium;2-(5-chloro-2-methylphenyl)-3H-indole-7-carboxylic acid;1-methanidylpyrrolidine;2-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine;trifluoroborane
CID 160800996
2-pyridin-4-yl-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
CID 58279305
N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethoxy)phenyl]-3H-indole-7-carboxamide
CID 58278699
2-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 170503321
N-(2-aminoethyl)-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzamide
CID 120603890
3-pyrazol-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 46339350
1-methyl-2-oxo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 131944566
3-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117459650
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167900333
5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618282
5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402644

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide?
The IUPAC name of 2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide (CID 58279333) is 2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide.
What is the SMILES notation for 2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide?
The canonical SMILES for 2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide is O=C(Nc1bccs1)c1cccc2c1N=C(c1cccc(CN3CCCC3)c1)C2.
What is the InChIKey of 2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide?
The InChIKey is ILQWTZOXEJHPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BN3OS/c28-22(26-23-24-9-12-29-23)19-8-4-7-18-14-20(25-21(18)19)17-6-3-5-16(13-17)15-27-10-1-2-11-27/h3-9,12-13H,1-2,10-11,14-15H2,(H,26,28).
What are the key properties of 2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide?
2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide has a molecular weight of 399.33 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiaborol-2-yl)-3H-indole-7-carboxamide is sourced from PubChem (CID 58279333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).