(2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone

C26H27N3O2S — CID 97219918

IUPAC(2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@@H](NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1
InChIInChI=1S/C26H27N3O2S/c30-26(21-17-27-22-10-5-4-9-20(21)22)25(19-7-2-1-3-8-19)28-18-23(24-11-6-16-32-24)29-12-14-31-15-13-29/h1-11,16-17,23,25,27-28H,12-15,18H2/t23-,25+/m1/s1
InChIKeyUFYYIVLOCRFPAZ-NOZRDPDXSA-N
MW445.59 g/mol
LogP4.82
Rot. Bonds8

About (2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone

(2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone (PubChem CID 97219918) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone
PubChem CID97219918
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name(2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@@H](NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1
InChIInChI=1S/C26H27N3O2S/c30-26(21-17-27-22-10-5-4-9-20(21)22)25(19-7-2-1-3-8-19)28-18-23(24-11-6-16-32-24)29-12-14-31-15-13-29/h1-11,16-17,23,25,27-28H,12-15,18H2/t23-,25+/m1/s1
InChIKeyUFYYIVLOCRFPAZ-NOZRDPDXSA-N
XLogP4.82
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]propanamide
CID 31335078
(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-piperidin-1-ylethylamino)ethanone
CID 158771523
(2R)-1-(1H-indol-3-yl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propan-1-one
CID 8864137
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1H-indole-3-carboxamide
CID 31909519
(2R)-1-(1H-indol-3-yl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylethanone
CID 9356699
(2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone
CID 31444734
N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 94180353
(2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone
CID 159861314
(2R)-1-(1H-indol-3-yl)-2-(2-methoxyethylamino)-2-phenylethanone
CID 9356665
2-[[(2R)-2-(4-chlorophenyl)butyl]amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 139422950
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]oxamide
CID 30835087
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboxamide
CID 42934711

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone (CID 97219918) is (2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone is O=C(c1c[nH]c2ccccc12)[C@@H](NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone?
The InChIKey is UFYYIVLOCRFPAZ-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H27N3O2S/c30-26(21-17-27-22-10-5-4-9-20(21)22)25(19-7-2-1-3-8-19)28-18-23(24-11-6-16-32-24)29-12-14-31-15-13-29/h1-11,16-17,23,25,27-28H,12-15,18H2/t23-,25+/m1/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone?
(2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone has a molecular weight of 445.59 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone is sourced from PubChem (CID 97219918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).