(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone

C26H37N3O4S — CID 57390959

IUPAC(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C26H37N3O4S/c1-18(2)34(31,32)29-24-5-4-20(26(30)27-11-6-19(3)7-12-27)16-22(24)23-17-28(13-8-25(23)29)21-9-14-33-15-10-21/h4-5,16,18-19,21H,6-15,17H2,1-3H3
InChIKeyXKSUFUUEUFNEJX-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.64
Rot. Bonds4

About (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone

(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (PubChem CID 57390959) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
PubChem CID57390959
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C26H37N3O4S/c1-18(2)34(31,32)29-24-5-4-20(26(30)27-11-6-19(3)7-12-27)16-22(24)23-17-28(13-8-25(23)29)21-9-14-33-15-10-21/h4-5,16,18-19,21H,6-15,17H2,1-3H3
InChIKeyXKSUFUUEUFNEJX-UHFFFAOYSA-N
XLogP3.64
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Unii-4L8EG56vda
CID 24894028
N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenyl]-methanesulfonamide
CID 21254068
(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
CID 11854101
(2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 11854359
(2-Cyclopentyl-4-(isopropylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 24779702
(2-Cyclopentyl-4-(ethylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 24901353
(2-Cyclopentyl-4-(methylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 44443379
(2-Allyl-4-(ethylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 44443423
(4-(Ethylsulfonyl)-2-isopropyl-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 44443425
(4-(Ethylsulfonyl)-2-propyl-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 44443426
(2-(Cyclopropylmethyl)-4-(ethylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indol-7-yl)(4-methylpiperidin-1-yl)methanone
CID 44443428
5-allyl-2-(cyclopropylmethyl)-8-[(4-methylpiperidin-1-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 11502034

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (CID 57390959) is (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CCN(C3CCOCC3)C2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The InChIKey is XKSUFUUEUFNEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-18(2)34(31,32)29-24-5-4-20(26(30)27-11-6-19(3)7-12-27)16-22(24)23-17-28(13-8-25(23)29)21-9-14-33-15-10-21/h4-5,16,18-19,21H,6-15,17H2,1-3H3.
What are the key properties of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone has a molecular weight of 487.67 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is sourced from PubChem (CID 57390959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).