6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

C33H38N4O5S — CID 155922236

IUPAC6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-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)N=C(C)C=C4OC)cc(-c4ccc(CN(C)C)cc4)cc32)CC1
InChIInChI=1S/C33H38N4O5S/c1-7-12-33(13-14-33)43(40,41)37-19-21(2)30-26(31(38)34-18-27-29(42-6)15-22(3)35-32(27)39)16-25(17-28(30)37)24-10-8-23(9-11-24)20-36(4)5/h7-11,15-17,19,27H,1,12-14,18,20H2,2-6H3,(H,34,38)
InChIKeyYDVNRDIFNJIIMO-UHFFFAOYSA-N
MW602.76 g/mol
LogP4.84
Rot. Bonds11

About 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922236) has the molecular formula C33H38N4O5S and a molecular weight of 602.76 g/mol. Its IUPAC name is 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

Compound Name6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922236
Molecular FormulaC33H38N4O5S
Molecular Weight602.76 g/mol
Exact Mass602.26
IUPAC Name6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-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)N=C(C)C=C4OC)cc(-c4ccc(CN(C)C)cc4)cc32)CC1
InChIInChI=1S/C33H38N4O5S/c1-7-12-33(13-14-33)43(40,41)37-19-21(2)30-26(31(38)34-18-27-29(42-6)15-22(3)35-32(27)39)16-25(17-28(30)37)24-10-8-23(9-11-24)20-36(4)5/h7-11,15-17,19,27H,1,12-14,18,20H2,2-6H3,(H,34,38)
InChIKeyYDVNRDIFNJIIMO-UHFFFAOYSA-N
XLogP4.84
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.76
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The IUPAC name of 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922236) is 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-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-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The canonical SMILES for 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-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)N=C(C)C=C4OC)cc(-c4ccc(CN(C)C)cc4)cc32)CC1.
What is the InChIKey of 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is YDVNRDIFNJIIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5S/c1-7-12-33(13-14-33)43(40,41)37-19-21(2)30-26(31(38)34-18-27-29(42-6)15-22(3)35-32(27)39)16-25(17-28(30)37)24-10-8-23(9-11-24)20-36(4)5/h7-11,15-17,19,27H,1,12-14,18,20H2,2-6H3,(H,34,38).
What are the key properties of 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 602.76 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).