3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C31H26ClFN4O3 — CID 90162503

IUPAC3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(Cl)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1
InChIInChI=1S/C31H26ClFN4O3/c1-34-31(40)20-5-2-4-19(13-20)25-6-3-9-35-30(25)28(12-18-10-22(32)15-23(33)11-18)37-29(39)14-21-17-36-27-8-7-24(38)16-26(21)27/h2-11,13,15-17,28,36,38H,12,14H2,1H3,(H,34,40)(H,37,39)/t28-/m0/s1
InChIKeyRTCNDPYKOFDZLG-NDEPHWFRSA-N
MW557.03 g/mol
LogP5.73
Rot. Bonds8

About 3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 90162503) has the molecular formula C31H26ClFN4O3 and a molecular weight of 557.03 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
PubChem CID90162503
Molecular FormulaC31H26ClFN4O3
Molecular Weight557.03 g/mol
Exact Mass556.17
IUPAC Name3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(Cl)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1
InChIInChI=1S/C31H26ClFN4O3/c1-34-31(40)20-5-2-4-19(13-20)25-6-3-9-35-30(25)28(12-18-10-22(32)15-23(33)11-18)37-29(39)14-21-17-36-27-8-7-24(38)16-26(21)27/h2-11,13,15-17,28,36,38H,12,14H2,1H3,(H,34,40)(H,37,39)/t28-/m0/s1
InChIKeyRTCNDPYKOFDZLG-NDEPHWFRSA-N
XLogP5.73
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.03
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 90162503) is 3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(Cl)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)c1.
What is the InChIKey of 3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is RTCNDPYKOFDZLG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H26ClFN4O3/c1-34-31(40)20-5-2-4-19(13-20)25-6-3-9-35-30(25)28(12-18-10-22(32)15-23(33)11-18)37-29(39)14-21-17-36-27-8-7-24(38)16-26(21)27/h2-11,13,15-17,28,36,38H,12,14H2,1H3,(H,34,40)(H,37,39)/t28-/m0/s1.
What are the key properties of 3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 557.03 g/mol, XLogP of 5.73, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-(3-chloro-5-fluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 90162503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).