(2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone

C25H35N3O3S — CID 24779702

IUPAC(2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CN(C3CCCC3)C2)CC1
InChIInChI=1S/C25H35N3O3S/c1-17(2)32(30,31)28-23-9-8-19(25(29)26-12-10-18(3)11-13-26)14-21(23)22-15-27(16-24(22)28)20-6-4-5-7-20/h8-9,14,17-18,20H,4-7,10-13,15-16H2,1-3H3
InChIKeyANQINLYEJKOAGV-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.36
Rot. Bonds4

About (2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone

(2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 24779702) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is (2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID24779702
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name(2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CN(C3CCCC3)C2)CC1
InChIInChI=1S/C25H35N3O3S/c1-17(2)32(30,31)28-23-9-8-19(25(29)26-12-10-18(3)11-13-26)14-21(23)22-15-27(16-24(22)28)20-6-4-5-7-20/h8-9,14,17-18,20H,4-7,10-13,15-16H2,1-3H3
InChIKeyANQINLYEJKOAGV-UHFFFAOYSA-N
XLogP4.36
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone (CID 24779702) is (2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CN(C3CCCC3)C2)CC1.
What is the InChIKey of (2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is ANQINLYEJKOAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-17(2)32(30,31)28-23-9-8-19(25(29)26-12-10-18(3)11-13-26)14-21(23)22-15-27(16-24(22)28)20-6-4-5-7-20/h8-9,14,17-18,20H,4-7,10-13,15-16H2,1-3H3.
What are the key properties of (2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone?
(2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 457.64 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-4-propan-2-ylsulfonyl-1,3-dihydropyrrolo[3,4-b]indol-7-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 24779702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).