(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide

C28H30N4O4S — CID 137451312

IUPAC(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C28H30N4O4S/c1-20-6-12-24(13-7-20)37(34,35)31-27(18-21-19-29-26-5-3-2-4-25(21)26)28(33)30-22-8-10-23(11-9-22)32-14-16-36-17-15-32/h2-13,19,27,29,31H,14-18H2,1H3,(H,30,33)/t27-/m1/s1
InChIKeyJEZKLTVUYPYMPE-HHHXNRCGSA-N
MW518.64 g/mol
LogP3.84
Rot. Bonds8

About (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide

(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 137451312) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID137451312
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C28H30N4O4S/c1-20-6-12-24(13-7-20)37(34,35)31-27(18-21-19-29-26-5-3-2-4-25(21)26)28(33)30-22-8-10-23(11-9-22)32-14-16-36-17-15-32/h2-13,19,27,29,31H,14-18H2,1H3,(H,30,33)/t27-/m1/s1
InChIKeyJEZKLTVUYPYMPE-HHHXNRCGSA-N
XLogP3.84
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide
CID 155168689
(2S)-3-(1-formylindol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155169057
(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 160716542
N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155168838
(2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 155703496
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168968
2-acetamido-3-(1H-indol-3-yl)-N-(2-methyl-4-morpholin-4-ylphenyl)propanamide
CID 55620765
2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168971
N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide (CID 137451312) is (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide is Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is JEZKLTVUYPYMPE-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-20-6-12-24(13-7-20)37(34,35)31-27(18-21-19-29-26-5-3-2-4-25(21)26)28(33)30-22-8-10-23(11-9-22)32-14-16-36-17-15-32/h2-13,19,27,29,31H,14-18H2,1H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 518.64 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 137451312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).