6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

C33H41FN4O4S — CID 155922225

IUPAC6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4ccc(F)c(CN(C)C)c4)cc32)CC1
InChIInChI=1S/C33H41FN4O4S/c1-7-10-33(11-12-33)43(41,42)38-18-21(3)30-26(31(39)35-17-27-20(2)13-22(4)36-32(27)40)15-24(16-29(30)38)23-8-9-28(34)25(14-23)19-37(5)6/h7-9,14-16,18,20,22,27H,1,10-13,17,19H2,2-6H3,(H,35,39)(H,36,40)
InChIKeyZZZDZLZZYMKKPC-UHFFFAOYSA-N
MW608.78 g/mol
LogP4.99
Rot. Bonds10

About 6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922225) has the molecular formula C33H41FN4O4S and a molecular weight of 608.78 g/mol. Its IUPAC name is 6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

Compound Name6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922225
Molecular FormulaC33H41FN4O4S
Molecular Weight608.78 g/mol
Exact Mass608.28
IUPAC Name6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4ccc(F)c(CN(C)C)c4)cc32)CC1
InChIInChI=1S/C33H41FN4O4S/c1-7-10-33(11-12-33)43(41,42)38-18-21(3)30-26(31(39)35-17-27-20(2)13-22(4)36-32(27)40)15-24(16-29(30)38)23-8-9-28(34)25(14-23)19-37(5)6/h7-9,14-16,18,20,22,27H,1,10-13,17,19H2,2-6H3,(H,35,39)(H,36,40)
InChIKeyZZZDZLZZYMKKPC-UHFFFAOYSA-N
XLogP4.99
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.78
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(4-piperazin-1-ylphenyl)-1-propan-2-ylindole-4-carboxamide
CID 68209992
N-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
CID 164513400
1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 166635064
4-[1''-(1H-Indole-4-carbonyl)-[1,4'']bipiperidinyl-4-ylmethyl]-N-isopropyl-benzamide
CID 10096939
N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-6-(trifluoromethyl)indole-2-carboxamide
CID 56951378
2-[5-(Tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide
CID 66798197
2-[6-(Tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide
CID 66798228
US10550080, Example 31
CID 132020475
N-cyclopropylsulfonyl-3-[4-(difluoromethyl)phenyl]-5-fluoro-1-methylindole-6-carboxamide
CID 132020526
US10550080, Example 18
CID 132020544
N-cyclopropylsulfonyl-5-fluoro-1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxamide
CID 132051677
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
CID 139543612

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The IUPAC name of 6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922225) is 6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.
What is the SMILES notation for 6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The canonical SMILES for 6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4ccc(F)c(CN(C)C)c4)cc32)CC1.
What is the InChIKey of 6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is ZZZDZLZZYMKKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4O4S/c1-7-10-33(11-12-33)43(41,42)38-18-21(3)30-26(31(39)35-17-27-20(2)13-22(4)36-32(27)40)15-24(16-29(30)38)23-8-9-28(34)25(14-23)19-37(5)6/h7-9,14-16,18,20,22,27H,1,10-13,17,19H2,2-6H3,(H,35,39)(H,36,40).
What are the key properties of 6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 608.78 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(dimethylamino)methyl]-4-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).