3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

C33H37Cl2N7O4S — CID 155922244

IUPAC3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2cc(Cl)c3c(C(=O)NCC4C(=O)N=C(C)C=C4Cl)cc(-c4cnc(N5CCN(C(C)C)CC5)nc4)cc32)CC1
InChIInChI=1S/C33H37Cl2N7O4S/c1-5-6-33(7-8-33)47(45,46)42-19-27(35)29-24(30(43)36-18-25-26(34)13-21(4)39-31(25)44)14-22(15-28(29)42)23-16-37-32(38-17-23)41-11-9-40(10-12-41)20(2)3/h5,13-17,19-20,25H,1,6-12,18H2,2-4H3,(H,36,43)
InChIKeyVJQCDTOFFCDLBW-UHFFFAOYSA-N
MW698.68 g/mol
LogP5.04
Rot. Bonds10

About 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922244) has the molecular formula C33H37Cl2N7O4S and a molecular weight of 698.68 g/mol. Its IUPAC name is 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922244
Molecular FormulaC33H37Cl2N7O4S
Molecular Weight698.68 g/mol
Exact Mass697.20
IUPAC Name3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2cc(Cl)c3c(C(=O)NCC4C(=O)N=C(C)C=C4Cl)cc(-c4cnc(N5CCN(C(C)C)CC5)nc4)cc32)CC1
InChIInChI=1S/C33H37Cl2N7O4S/c1-5-6-33(7-8-33)47(45,46)42-19-27(35)29-24(30(43)36-18-25-26(34)13-21(4)39-31(25)44)14-22(15-28(29)42)23-16-37-32(38-17-23)41-11-9-40(10-12-41)20(2)3/h5,13-17,19-20,25H,1,6-12,18H2,2-4H3,(H,36,43)
InChIKeyVJQCDTOFFCDLBW-UHFFFAOYSA-N
XLogP5.04
TPSA129.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.68
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The IUPAC name of 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922244) is 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.
What is the SMILES notation for 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The canonical SMILES for 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is C=CCC1(S(=O)(=O)n2cc(Cl)c3c(C(=O)NCC4C(=O)N=C(C)C=C4Cl)cc(-c4cnc(N5CCN(C(C)C)CC5)nc4)cc32)CC1.
What is the InChIKey of 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is VJQCDTOFFCDLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N7O4S/c1-5-6-33(7-8-33)47(45,46)42-19-27(35)29-24(30(43)36-18-25-26(34)13-21(4)39-31(25)44)14-22(15-28(29)42)23-16-37-32(38-17-23)41-11-9-40(10-12-41)20(2)3/h5,13-17,19-20,25H,1,6-12,18H2,2-4H3,(H,36,43).
What are the key properties of 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 698.68 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).