1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide

C22H29N5O4S — CID 20956474

IUPAC1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1c(C)nn(C)c1C
InChIInChI=1S/C22H29N5O4S/c1-14-19(15(2)25(4)24-14)13-23-22(29)21-12-17-11-18(7-8-20(17)27(21)16(3)28)32(30,31)26-9-5-6-10-26/h7-8,11,21H,5-6,9-10,12-13H2,1-4H3,(H,23,29)
InChIKeyCNTRSFCENJEFEO-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.42
Rot. Bonds5

About 1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide

1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 20956474) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide
PubChem CID20956474
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1c(C)nn(C)c1C
InChIInChI=1S/C22H29N5O4S/c1-14-19(15(2)25(4)24-14)13-23-22(29)21-12-17-11-18(7-8-20(17)27(21)16(3)28)32(30,31)26-9-5-6-10-26/h7-8,11,21H,5-6,9-10,12-13H2,1-4H3,(H,23,29)
InChIKeyCNTRSFCENJEFEO-UHFFFAOYSA-N
XLogP1.42
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of 1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide (CID 20956474) is 1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for 1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for 1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide is CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is CNTRSFCENJEFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-14-19(15(2)25(4)24-14)13-23-22(29)21-12-17-11-18(7-8-20(17)27(21)16(3)28)32(30,31)26-9-5-6-10-26/h7-8,11,21H,5-6,9-10,12-13H2,1-4H3,(H,23,29).
What are the key properties of 1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide?
1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-pyrrolidin-1-ylsulfonyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 20956474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).