(2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone

C28H29N3O — CID 31444734

IUPAC(2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@H](NCc1ccc(CN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C28H29N3O/c32-28(25-19-29-26-11-5-4-10-24(25)26)27(23-8-2-1-3-9-23)30-18-21-12-14-22(15-13-21)20-31-16-6-7-17-31/h1-5,8-15,19,27,29-30H,6-7,16-18,20H2/t27-/m1/s1
InChIKeyDIBYVCTXLCRNOC-HHHXNRCGSA-N
MW423.56 g/mol
LogP5.48
Rot. Bonds8

About (2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone

(2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone (PubChem CID 31444734) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is (2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone.

Molecular Properties

Compound Name(2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone
PubChem CID31444734
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name(2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@H](NCc1ccc(CN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C28H29N3O/c32-28(25-19-29-26-11-5-4-10-24(25)26)27(23-8-2-1-3-9-23)30-18-21-12-14-22(15-13-21)20-31-16-6-7-17-31/h1-5,8-15,19,27,29-30H,6-7,16-18,20H2/t27-/m1/s1
InChIKeyDIBYVCTXLCRNOC-HHHXNRCGSA-N
XLogP5.48
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-piperidin-1-ylethylamino)ethanone
CID 158771523
(2R)-N-(4-fluorophenyl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetamide
CID 41099183
1-(1H-indol-3-yl)-2-phenyl-3-piperidin-1-ylpropan-1-one
CID 117066232
(2R)-1-(1H-indol-3-yl)-2-(2-methoxyethylamino)-2-phenylethanone
CID 9356665
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone
CID 139422939
(2R)-1-(1H-indol-3-yl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylethanone
CID 9356699
3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide
CID 158666863
2-[[(2R)-2-(4-chlorophenyl)butyl]amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 139422950
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methylphenyl)methylamino]-2-phenylethanone
CID 4851610
1-(1H-indol-3-yl)-2-phenyl-2-(2-pyridin-3-ylethylamino)ethanone
CID 139422871
2-(3-ethoxypropylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 42916880
(2S)-1-(1H-indol-3-yl)-2-[[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]-2-phenylethanone
CID 97219918

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone?
The IUPAC name of (2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone (CID 31444734) is (2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone.
What is the SMILES notation for (2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone?
The canonical SMILES for (2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone is O=C(c1c[nH]c2ccccc12)[C@H](NCc1ccc(CN2CCCC2)cc1)c1ccccc1.
What is the InChIKey of (2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone?
The InChIKey is DIBYVCTXLCRNOC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29N3O/c32-28(25-19-29-26-11-5-4-10-24(25)26)27(23-8-2-1-3-9-23)30-18-21-12-14-22(15-13-21)20-31-16-6-7-17-31/h1-5,8-15,19,27,29-30H,6-7,16-18,20H2/t27-/m1/s1.
What are the key properties of (2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone?
(2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone has a molecular weight of 423.56 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-indol-3-yl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethanone is sourced from PubChem (CID 31444734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).