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

C29H37N5O5S — CID 155922252

IUPACN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-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(N4CCN(C)CC4)cc32)CC1
InChIInChI=1S/C29H37N5O5S/c1-6-7-29(8-9-29)40(37,38)34-18-19(2)26-22(15-21(16-24(26)34)33-12-10-32(4)11-13-33)27(35)30-17-23-25(39-5)14-20(3)31-28(23)36/h6,14-16,18,23H,1,7-13,17H2,2-5H3,(H,30,35)
InChIKeyJMWDZHAZLQLSLS-UHFFFAOYSA-N
MW567.71 g/mol
LogP2.87
Rot. Bonds9

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

N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922252) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922252
Molecular FormulaC29H37N5O5S
Molecular Weight567.71 g/mol
Exact Mass567.25
IUPAC NameN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-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(N4CCN(C)CC4)cc32)CC1
InChIInChI=1S/C29H37N5O5S/c1-6-7-29(8-9-29)40(37,38)34-18-19(2)26-22(15-21(16-24(26)34)33-12-10-32(4)11-13-33)27(35)30-17-23-25(39-5)14-20(3)31-28(23)36/h6,14-16,18,23H,1,7-13,17H2,2-5H3,(H,30,35)
InChIKeyJMWDZHAZLQLSLS-UHFFFAOYSA-N
XLogP2.87
TPSA113.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922252) is N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.
What is the SMILES notation for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The canonical SMILES for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-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(N4CCN(C)CC4)cc32)CC1.
What is the InChIKey of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is JMWDZHAZLQLSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-6-7-29(8-9-29)40(37,38)34-18-19(2)26-22(15-21(16-24(26)34)33-12-10-32(4)11-13-33)27(35)30-17-23-25(39-5)14-20(3)31-28(23)36/h6,14-16,18,23H,1,7-13,17H2,2-5H3,(H,30,35).
What are the key properties of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 567.71 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-methylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).