N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide

C29H31N5O4S — CID 164804651

IUPACN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cc1
InChIInChI=1S/C29H31N5O4S/c1-19-8-11-24(12-9-19)39(36,37)33-27(14-22-15-30-26-7-5-4-6-25(22)26)29(35)32-23-10-13-28(31-16-23)34-17-20(2)38-21(3)18-34/h4-16,20-21,30,33H,17-18H2,1-3H3,(H,32,35)/t20-,21+
InChIKeyRVJSYBKJORTXDF-OYRHEFFESA-N
MW545.67 g/mol
LogP4.44
Rot. Bonds7

About N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide

N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide (PubChem CID 164804651) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide
PubChem CID164804651
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC NameN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cc1
InChIInChI=1S/C29H31N5O4S/c1-19-8-11-24(12-9-19)39(36,37)33-27(14-22-15-30-26-7-5-4-6-25(22)26)29(35)32-23-10-13-28(31-16-23)34-17-20(2)38-21(3)18-34/h4-16,20-21,30,33H,17-18H2,1-3H3,(H,32,35)/t20-,21+
InChIKeyRVJSYBKJORTXDF-OYRHEFFESA-N
XLogP4.44
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide?
The IUPAC name of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide (CID 164804651) is N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide.
What is the SMILES notation for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide?
The canonical SMILES for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide is Cc1ccc(S(=O)(=O)NC(=Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cc1.
What is the InChIKey of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide?
The InChIKey is RVJSYBKJORTXDF-OYRHEFFESA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-19-8-11-24(12-9-19)39(36,37)33-27(14-22-15-30-26-7-5-4-6-25(22)26)29(35)32-23-10-13-28(31-16-23)34-17-20(2)38-21(3)18-34/h4-16,20-21,30,33H,17-18H2,1-3H3,(H,32,35)/t20-,21+.
What are the key properties of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide?
N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide has a molecular weight of 545.67 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide is sourced from PubChem (CID 164804651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).