6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

C30H33N5O4S — CID 155922216

IUPAC6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-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)NC(C)CC4C)cc(-c4ccc(C#N)nc4)cc32)CC1
InChIInChI=1S/C30H33N5O4S/c1-5-8-30(9-10-30)40(38,39)35-17-19(3)27-24(28(36)33-16-25-18(2)11-20(4)34-29(25)37)12-22(13-26(27)35)21-6-7-23(14-31)32-15-21/h5-7,12-13,15,17-18,20,25H,1,8-11,16H2,2-4H3,(H,33,36)(H,34,37)
InChIKeyDVMSRIZNSLMZJE-UHFFFAOYSA-N
MW559.69 g/mol
LogP4.06
Rot. Bonds8

About 6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922216) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

Compound Name6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922216
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-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)NC(C)CC4C)cc(-c4ccc(C#N)nc4)cc32)CC1
InChIInChI=1S/C30H33N5O4S/c1-5-8-30(9-10-30)40(38,39)35-17-19(3)27-24(28(36)33-16-25-18(2)11-20(4)34-29(25)37)12-22(13-26(27)35)21-6-7-23(14-31)32-15-21/h5-7,12-13,15,17-18,20,25H,1,8-11,16H2,2-4H3,(H,33,36)(H,34,37)
InChIKeyDVMSRIZNSLMZJE-UHFFFAOYSA-N
XLogP4.06
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.06
H-Bond Donors ≤ 52
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-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The IUPAC name of 6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922216) is 6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.
What is the SMILES notation for 6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The canonical SMILES for 6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-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)NC(C)CC4C)cc(-c4ccc(C#N)nc4)cc32)CC1.
What is the InChIKey of 6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is DVMSRIZNSLMZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-5-8-30(9-10-30)40(38,39)35-17-19(3)27-24(28(36)33-16-25-18(2)11-20(4)34-29(25)37)12-22(13-26(27)35)21-6-7-23(14-31)32-15-21/h5-7,12-13,15,17-18,20,25H,1,8-11,16H2,2-4H3,(H,33,36)(H,34,37).
What are the key properties of 6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-cyano-3-pyridinyl)-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).