(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide

C30H30Cl2FN3O2 — CID 98443806

IUPAC(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(C[C@@H](c1ccc(Cl)c(Cl)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCCN1CCOCC1
InChIInChI=1S/C30H30Cl2FN3O2/c31-27-10-7-22(17-28(27)32)25(18-30(37)34-11-12-35-13-15-38-16-14-35)26-20-36(29-4-2-1-3-24(26)29)19-21-5-8-23(33)9-6-21/h1-10,17,20,25H,11-16,18-19H2,(H,34,37)/t25-/m0/s1
InChIKeyHJHOILAMUZIVKQ-VWLOTQADSA-N
MW554.49 g/mol
LogP6.11
Rot. Bonds9

About (3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide

(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 98443806) has the molecular formula C30H30Cl2FN3O2 and a molecular weight of 554.49 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID98443806
Molecular FormulaC30H30Cl2FN3O2
Molecular Weight554.49 g/mol
Exact Mass553.17
IUPAC Name(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(C[C@@H](c1ccc(Cl)c(Cl)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCCN1CCOCC1
InChIInChI=1S/C30H30Cl2FN3O2/c31-27-10-7-22(17-28(27)32)25(18-30(37)34-11-12-35-13-15-38-16-14-35)26-20-36(29-4-2-1-3-24(26)29)19-21-5-8-23(33)9-6-21/h1-10,17,20,25H,11-16,18-19H2,(H,34,37)/t25-/m0/s1
InChIKeyHJHOILAMUZIVKQ-VWLOTQADSA-N
XLogP6.11
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
CID 98438529
(3R)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 98437405
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 93120215
(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98431828
(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98444635
(3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 98443791
(3S)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 93119934
(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 98437111
(3R)-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 92912022
3-(4-methoxy-3-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 83275450
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 93120210
(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
CID 98444613

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 98443806) is (3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for (3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide is O=C(C[C@@H](c1ccc(Cl)c(Cl)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCCN1CCOCC1.
What is the InChIKey of (3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is HJHOILAMUZIVKQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30Cl2FN3O2/c31-27-10-7-22(17-28(27)32)25(18-30(37)34-11-12-35-13-15-38-16-14-35)26-20-36(29-4-2-1-3-24(26)29)19-21-5-8-23(33)9-6-21/h1-10,17,20,25H,11-16,18-19H2,(H,34,37)/t25-/m0/s1.
What are the key properties of (3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 554.49 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 98443806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).