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

C34H40N6O5S — CID 155922232

IUPACN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(N5CCN(C)CC5)nc4)cc32)CC1
InChIInChI=1S/C34H40N6O5S/c1-6-9-34(10-11-34)46(43,44)40-21-22(2)31-26(32(41)36-20-27-29(45-5)16-23(3)37-33(27)42)17-25(18-28(31)40)24-7-8-30(35-19-24)39-14-12-38(4)13-15-39/h6-8,16-19,21,27H,1,9-15,20H2,2-5H3,(H,36,41)
InChIKeyLDADAOFFXMLAJK-UHFFFAOYSA-N
MW644.80 g/mol
LogP3.93
Rot. Bonds10

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

N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922232) has the molecular formula C34H40N6O5S and a molecular weight of 644.80 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922232
Molecular FormulaC34H40N6O5S
Molecular Weight644.80 g/mol
Exact Mass644.28
IUPAC NameN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(N5CCN(C)CC5)nc4)cc32)CC1
InChIInChI=1S/C34H40N6O5S/c1-6-9-34(10-11-34)46(43,44)40-21-22(2)31-26(32(41)36-20-27-29(45-5)16-23(3)37-33(27)42)17-25(18-28(31)40)24-7-8-30(35-19-24)39-14-12-38(4)13-15-39/h6-8,16-19,21,27H,1,9-15,20H2,2-5H3,(H,36,41)
InChIKeyLDADAOFFXMLAJK-UHFFFAOYSA-N
XLogP3.93
TPSA126.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.80
LogP ≤ 53.93
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 N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922232) is N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(N5CCN(C)CC5)nc4)cc32)CC1.
What is the InChIKey of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is LDADAOFFXMLAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O5S/c1-6-9-34(10-11-34)46(43,44)40-21-22(2)31-26(32(41)36-20-27-29(45-5)16-23(3)37-33(27)42)17-25(18-28(31)40)24-7-8-30(35-19-24)39-14-12-38(4)13-15-39/h6-8,16-19,21,27H,1,9-15,20H2,2-5H3,(H,36,41).
What are the key properties of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 644.80 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).