(2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide

C27H34N4O2 — CID 95781093

IUPAC(2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide
SMILESCN(C)c1ccc([C@H](CNC(=O)[C@H](C2CC2)N2CCOCC2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H34N4O2/c1-30(2)21-11-9-19(10-12-21)23(24-18-28-25-6-4-3-5-22(24)25)17-29-27(32)26(20-7-8-20)31-13-15-33-16-14-31/h3-6,9-12,18,20,23,26,28H,7-8,13-17H2,1-2H3,(H,29,32)/t23-,26-/m0/s1
InChIKeyMDOHRWBLNHMQOL-OZXSUGGESA-N
MW446.60 g/mol
LogP3.59
Rot. Bonds8

About (2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide

(2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide (PubChem CID 95781093) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide
PubChem CID95781093
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide
SMILESCN(C)c1ccc([C@H](CNC(=O)[C@H](C2CC2)N2CCOCC2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H34N4O2/c1-30(2)21-11-9-19(10-12-21)23(24-18-28-25-6-4-3-5-22(24)25)17-29-27(32)26(20-7-8-20)31-13-15-33-16-14-31/h3-6,9-12,18,20,23,26,28H,7-8,13-17H2,1-2H3,(H,29,32)/t23-,26-/m0/s1
InChIKeyMDOHRWBLNHMQOL-OZXSUGGESA-N
XLogP3.59
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 52511357
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 4831761
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethoxy)propanamide
CID 86949984
(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2114078
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 43004909
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 43053644
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41170413
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 9464980
(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 31854198
2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 43005305
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]pyridine-4-carboxamide
CID 43004905
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 25354544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide?
The IUPAC name of (2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide (CID 95781093) is (2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for (2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for (2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide is CN(C)c1ccc([C@H](CNC(=O)[C@H](C2CC2)N2CCOCC2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide?
The InChIKey is MDOHRWBLNHMQOL-OZXSUGGESA-N. The full InChI is InChI=1S/C27H34N4O2/c1-30(2)21-11-9-19(10-12-21)23(24-18-28-25-6-4-3-5-22(24)25)17-29-27(32)26(20-7-8-20)31-13-15-33-16-14-31/h3-6,9-12,18,20,23,26,28H,7-8,13-17H2,1-2H3,(H,29,32)/t23-,26-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide?
(2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide has a molecular weight of 446.60 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 95781093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).