(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide

C33H38FN3O3 — CID 98437111

IUPAC(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide
SMILESCOc1cc(OC)cc([C@@H](CC(=O)NCCN2CCCCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C33H38FN3O3/c1-39-27-18-25(19-28(20-27)40-2)30(21-33(38)35-14-17-36-15-6-3-7-16-36)31-23-37(32-9-5-4-8-29(31)32)22-24-10-12-26(34)13-11-24/h4-5,8-13,18-20,23,30H,3,6-7,14-17,21-22H2,1-2H3,(H,35,38)/t30-/m1/s1
InChIKeyWAIGUKDIRPFYEY-SSEXGKCCSA-N
MW543.68 g/mol
LogP5.97
Rot. Bonds11

About (3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide

(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide (PubChem CID 98437111) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is (3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide
PubChem CID98437111
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Name(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide
SMILESCOc1cc(OC)cc([C@@H](CC(=O)NCCN2CCCCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C33H38FN3O3/c1-39-27-18-25(19-28(20-27)40-2)30(21-33(38)35-14-17-36-15-6-3-7-16-36)31-23-37(32-9-5-4-8-29(31)32)22-24-10-12-26(34)13-11-24/h4-5,8-13,18-20,23,30H,3,6-7,14-17,21-22H2,1-2H3,(H,35,38)/t30-/m1/s1
InChIKeyWAIGUKDIRPFYEY-SSEXGKCCSA-N
XLogP5.97
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98431828
3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide
CID 4522568
(3S)-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92959586
(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
(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 93110467
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
CID 98438529
3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 83277982
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 93120210
(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98443759
(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98443806
(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98444635

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide?
The IUPAC name of (3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide (CID 98437111) is (3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide.
What is the SMILES notation for (3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide?
The canonical SMILES for (3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide is COc1cc(OC)cc([C@@H](CC(=O)NCCN2CCCCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1.
What is the InChIKey of (3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide?
The InChIKey is WAIGUKDIRPFYEY-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-39-27-18-25(19-28(20-27)40-2)30(21-33(38)35-14-17-36-15-6-3-7-16-36)31-23-37(32-9-5-4-8-29(31)32)22-24-10-12-26(34)13-11-24/h4-5,8-13,18-20,23,30H,3,6-7,14-17,21-22H2,1-2H3,(H,35,38)/t30-/m1/s1.
What are the key properties of (3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide?
(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide has a molecular weight of 543.68 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide is sourced from PubChem (CID 98437111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).