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

C33H42N4O4S — CID 155922211

IUPAC6-[4-[(dimethylamino)methyl]phenyl]-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(CN(C)C)cc4)cc32)CC1
InChIInChI=1S/C33H42N4O4S/c1-7-12-33(13-14-33)42(40,41)37-19-22(3)30-27(31(38)34-18-28-21(2)15-23(4)35-32(28)39)16-26(17-29(30)37)25-10-8-24(9-11-25)20-36(5)6/h7-11,16-17,19,21,23,28H,1,12-15,18,20H2,2-6H3,(H,34,38)(H,35,39)
InChIKeyXVBBQDBOXDWIRA-UHFFFAOYSA-N
MW590.79 g/mol
LogP4.86
Rot. Bonds10

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

6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922211) has the molecular formula C33H42N4O4S and a molecular weight of 590.79 g/mol. Its IUPAC name is 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

Compound Name6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922211
Molecular FormulaC33H42N4O4S
Molecular Weight590.79 g/mol
Exact Mass590.29
IUPAC Name6-[4-[(dimethylamino)methyl]phenyl]-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(CN(C)C)cc4)cc32)CC1
InChIInChI=1S/C33H42N4O4S/c1-7-12-33(13-14-33)42(40,41)37-19-22(3)30-27(31(38)34-18-28-21(2)15-23(4)35-32(28)39)16-26(17-29(30)37)25-10-8-24(9-11-25)20-36(5)6/h7-11,16-17,19,21,23,28H,1,12-15,18,20H2,2-6H3,(H,34,38)(H,35,39)
InChIKeyXVBBQDBOXDWIRA-UHFFFAOYSA-N
XLogP4.86
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.79
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The IUPAC name of 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922211) is 6-[4-[(dimethylamino)methyl]phenyl]-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-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The canonical SMILES for 6-[4-[(dimethylamino)methyl]phenyl]-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(CN(C)C)cc4)cc32)CC1.
What is the InChIKey of 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is XVBBQDBOXDWIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4S/c1-7-12-33(13-14-33)42(40,41)37-19-22(3)30-27(31(38)34-18-28-21(2)15-23(4)35-32(28)39)16-26(17-29(30)37)25-10-8-24(9-11-25)20-36(5)6/h7-11,16-17,19,21,23,28H,1,12-15,18,20H2,2-6H3,(H,34,38)(H,35,39).
What are the key properties of 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 590.79 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).