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

C35H45N5O5S — CID 155922210

IUPACN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-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(CCN5CCOCC5)nc4)cc32)CC1
InChIInChI=1S/C35H45N5O5S/c1-5-9-35(10-11-35)46(43,44)40-22-24(3)32-29(33(41)37-21-30-23(2)17-25(4)38-34(30)42)18-27(19-31(32)40)26-6-7-28(36-20-26)8-12-39-13-15-45-16-14-39/h5-7,18-20,22-23,25,30H,1,8-17,21H2,2-4H3,(H,37,41)(H,38,42)
InChIKeyYYHFYBHXDLANEM-UHFFFAOYSA-N
MW647.84 g/mol
LogP4.06
Rot. Bonds11

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

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922210) has the molecular formula C35H45N5O5S and a molecular weight of 647.84 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922210
Molecular FormulaC35H45N5O5S
Molecular Weight647.84 g/mol
Exact Mass647.31
IUPAC NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-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(CCN5CCOCC5)nc4)cc32)CC1
InChIInChI=1S/C35H45N5O5S/c1-5-9-35(10-11-35)46(43,44)40-22-24(3)32-29(33(41)37-21-30-23(2)17-25(4)38-34(30)42)18-27(19-31(32)40)26-6-7-28(36-20-26)8-12-39-13-15-45-16-14-39/h5-7,18-20,22-23,25,30H,1,8-17,21H2,2-4H3,(H,37,41)(H,38,42)
InChIKeyYYHFYBHXDLANEM-UHFFFAOYSA-N
XLogP4.06
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.84
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)-ethyl]-1H-indol-5-yl]morpholin-4-ylmethanone
CID 9936150
(4-cyclopropylpiperazin-1-yl)(3-(morpholinomethyl)-1H-indol-6-yl)methanone
CID 25061409
7-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1-propan-2-ylindole-6-carboxamide
CID 118227109
{2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-3-yl-butylamino)-ethyl]-1H-indol-5-yl}-morpholin-4-yl-methanone
CID 44293651
4-[1''-(1H-Indole-4-carbonyl)-[1,4'']bipiperidinyl-4-ylmethyl]-N-isopropyl-benzamide
CID 10096939
N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
CID 139543584
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
CID 139543612
N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide
CID 126842445
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
CID 147610544
(4-isopropylpiperazin-1-yl)(3-(morpholinomethyl)-1H-indol-4-yl)methanone
CID 25062473
6-[4-[(dimethylamino)methyl]-2-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
CID 155922221
6-[4-[(dimethylamino)methyl]-3-fluorophenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
CID 155922222

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922210) is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-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(CCN5CCOCC5)nc4)cc32)CC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is YYHFYBHXDLANEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O5S/c1-5-9-35(10-11-35)46(43,44)40-22-24(3)32-29(33(41)37-21-30-23(2)17-25(4)38-34(30)42)18-27(19-31(32)40)26-6-7-28(36-20-26)8-12-39-13-15-45-16-14-39/h5-7,18-20,22-23,25,30H,1,8-17,21H2,2-4H3,(H,37,41)(H,38,42).
What are the key properties of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 647.84 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).