1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide

C27H42N4O4S2 — CID 70914915

IUPAC1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cn(S(=O)(=O)N3CCCCC3)c3c2CCCC3(C)C)n1CC1CCCCC1
InChIInChI=1S/C27H42N4O4S2/c1-20-25(36(28,32)33)17-24(30(20)18-21-11-6-4-7-12-21)23-19-31(26-22(23)13-10-14-27(26,2)3)37(34,35)29-15-8-5-9-16-29/h17,19,21H,4-16,18H2,1-3H3,(H2,28,32,33)
InChIKeyDTUVOCGWQUTJNQ-UHFFFAOYSA-N
MW550.79 g/mol
LogP4.69
Rot. Bonds6

About 1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide

1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide (PubChem CID 70914915) has the molecular formula C27H42N4O4S2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide
PubChem CID70914915
Molecular FormulaC27H42N4O4S2
Molecular Weight550.79 g/mol
Exact Mass550.26
IUPAC Name1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cn(S(=O)(=O)N3CCCCC3)c3c2CCCC3(C)C)n1CC1CCCCC1
InChIInChI=1S/C27H42N4O4S2/c1-20-25(36(28,32)33)17-24(30(20)18-21-11-6-4-7-12-21)23-19-31(26-22(23)13-10-14-27(26,2)3)37(34,35)29-15-8-5-9-16-29/h17,19,21H,4-16,18H2,1-3H3,(H2,28,32,33)
InChIKeyDTUVOCGWQUTJNQ-UHFFFAOYSA-N
XLogP4.69
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.79
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide?
The IUPAC name of 1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide (CID 70914915) is 1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2cn(S(=O)(=O)N3CCCCC3)c3c2CCCC3(C)C)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide?
The InChIKey is DTUVOCGWQUTJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4S2/c1-20-25(36(28,32)33)17-24(30(20)18-21-11-6-4-7-12-21)23-19-31(26-22(23)13-10-14-27(26,2)3)37(34,35)29-15-8-5-9-16-29/h17,19,21H,4-16,18H2,1-3H3,(H2,28,32,33).
What are the key properties of 1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide?
1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide has a molecular weight of 550.79 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 70914915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).