(3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide

C36H45N3O2 — CID 129428058

IUPAC(3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide
SMILESCCc1cccc2c([C@H](CC(=O)NCCCN3CCCC[C@H]3C)c3cccc(Oc4ccccc4)c3)cn(CC)c12
InChIInChI=1S/C36H45N3O2/c1-4-28-15-12-20-32-34(26-38(5-2)36(28)32)33(25-35(40)37-21-13-23-39-22-10-9-14-27(39)3)29-16-11-19-31(24-29)41-30-17-7-6-8-18-30/h6-8,11-12,15-20,24,26-27,33H,4-5,9-10,13-14,21-23,25H2,1-3H3,(H,37,40)/t27-,33-/m1/s1
InChIKeyYKFYHRMKBFWPNF-ZORMNXRFSA-N
MW551.78 g/mol
LogP7.92
Rot. Bonds12

About (3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide

(3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide (PubChem CID 129428058) has the molecular formula C36H45N3O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is (3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide
PubChem CID129428058
Molecular FormulaC36H45N3O2
Molecular Weight551.78 g/mol
Exact Mass551.35
IUPAC Name(3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide
SMILESCCc1cccc2c([C@H](CC(=O)NCCCN3CCCC[C@H]3C)c3cccc(Oc4ccccc4)c3)cn(CC)c12
InChIInChI=1S/C36H45N3O2/c1-4-28-15-12-20-32-34(26-38(5-2)36(28)32)33(25-35(40)37-21-13-23-39-22-10-9-14-27(39)3)29-16-11-19-31(24-29)41-30-17-7-6-8-18-30/h6-8,11-12,15-20,24,26-27,33H,4-5,9-10,13-14,21-23,25H2,1-3H3,(H,37,40)/t27-,33-/m1/s1
InChIKeyYKFYHRMKBFWPNF-ZORMNXRFSA-N
XLogP7.92
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide
CID 129423231
3-(1-methylindol-3-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-phenylmethoxyphenyl)propanamide
CID 42778020
3-(7-ethyl-1H-indol-3-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 24718657
N-cyclohexyl-3-(1-ethylindol-3-yl)-3-(3-phenoxyphenyl)propanamide
CID 42801294
(3R)-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-phenoxyphenyl)propanamide
CID 93119955
(3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98443792
3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42774245
1-[1-(3-ethoxyphenyl)ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 60600235
(2S)-2-amino-N-[3-(2-methylpiperidin-1-yl)propyl]-2-phenylacetamide
CID 104897103
3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 83277982
(3R)-N-benzyl-3-(4-chlorophenyl)-3-(1,7-diethylindol-3-yl)propanamide
CID 93120110
N-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 85018800

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide?
The IUPAC name of (3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide (CID 129428058) is (3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for (3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for (3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide is CCc1cccc2c([C@H](CC(=O)NCCCN3CCCC[C@H]3C)c3cccc(Oc4ccccc4)c3)cn(CC)c12.
What is the InChIKey of (3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide?
The InChIKey is YKFYHRMKBFWPNF-ZORMNXRFSA-N. The full InChI is InChI=1S/C36H45N3O2/c1-4-28-15-12-20-32-34(26-38(5-2)36(28)32)33(25-35(40)37-21-13-23-39-22-10-9-14-27(39)3)29-16-11-19-31(24-29)41-30-17-7-6-8-18-30/h6-8,11-12,15-20,24,26-27,33H,4-5,9-10,13-14,21-23,25H2,1-3H3,(H,37,40)/t27-,33-/m1/s1.
What are the key properties of (3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide?
(3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide has a molecular weight of 551.78 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,7-diethylindol-3-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 129428058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).