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

C29H31N5O5S — CID 155922240

IUPAC6-(6-amino-3-pyridinyl)-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(N)nc4)cc32)CC1
InChIInChI=1S/C29H31N5O5S/c1-5-8-29(9-10-29)40(37,38)34-16-17(2)26-21(12-20(13-23(26)34)19-6-7-25(30)31-14-19)27(35)32-15-22-24(39-4)11-18(3)33-28(22)36/h5-7,11-14,16,22H,1,8-10,15H2,2-4H3,(H2,30,31)(H,32,35)
InChIKeyHGSGRPMDPCQHBW-UHFFFAOYSA-N
MW561.66 g/mol
LogP3.76
Rot. Bonds9

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

6-(6-amino-3-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922240) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is 6-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922240
Molecular FormulaC29H31N5O5S
Molecular Weight561.66 g/mol
Exact Mass561.20
IUPAC Name6-(6-amino-3-pyridinyl)-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(N)nc4)cc32)CC1
InChIInChI=1S/C29H31N5O5S/c1-5-8-29(9-10-29)40(37,38)34-16-17(2)26-21(12-20(13-23(26)34)19-6-7-25(30)31-14-19)27(35)32-15-22-24(39-4)11-18(3)33-28(22)36/h5-7,11-14,16,22H,1,8-10,15H2,2-4H3,(H2,30,31)(H,32,35)
InChIKeyHGSGRPMDPCQHBW-UHFFFAOYSA-N
XLogP3.76
TPSA145.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 53.76
H-Bond Donors ≤ 52
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 6-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922240) is 6-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-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(N)nc4)cc32)CC1.
What is the InChIKey of 6-(6-amino-3-pyridinyl)-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 HGSGRPMDPCQHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S/c1-5-8-29(9-10-29)40(37,38)34-16-17(2)26-21(12-20(13-23(26)34)19-6-7-25(30)31-14-19)27(35)32-15-22-24(39-4)11-18(3)33-28(22)36/h5-7,11-14,16,22H,1,8-10,15H2,2-4H3,(H2,30,31)(H,32,35).
What are the key properties of 6-(6-amino-3-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
6-(6-amino-3-pyridinyl)-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 561.66 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-3-pyridinyl)-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 155922240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).