5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide

C37H35ClF3N5O5 — CID 146670446

IUPAC5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C37H35ClF3N5O5/c1-3-28(33(47)42-26-12-14-27(15-13-26)51-37(39,40)41)44-34(48)29(4-2)45-35(49)31(18-21-9-10-22-7-5-6-8-23(22)17-21)46-36(50)32-20-24-19-25(38)11-16-30(24)43-32/h5-17,19-20,28-29,31,43H,3-4,18H2,1-2H3,(H,42,47)(H,44,48)(H,45,49)(H,46,50)/t28-,29-,31-/m0/s1
InChIKeyRAVUVIRFPXNQJT-QMOZSOIISA-N
MW722.16 g/mol
LogP6.64
Rot. Bonds13

About 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide

5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide (PubChem CID 146670446) has the molecular formula C37H35ClF3N5O5 and a molecular weight of 722.16 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
PubChem CID146670446
Molecular FormulaC37H35ClF3N5O5
Molecular Weight722.16 g/mol
Exact Mass721.23
IUPAC Name5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C37H35ClF3N5O5/c1-3-28(33(47)42-26-12-14-27(15-13-26)51-37(39,40)41)44-34(48)29(4-2)45-35(49)31(18-21-9-10-22-7-5-6-8-23(22)17-21)46-36(50)32-20-24-19-25(38)11-16-30(24)43-32/h5-17,19-20,28-29,31,43H,3-4,18H2,1-2H3,(H,42,47)(H,44,48)(H,45,49)(H,46,50)/t28-,29-,31-/m0/s1
InChIKeyRAVUVIRFPXNQJT-QMOZSOIISA-N
XLogP6.64
TPSA141.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.16
LogP ≤ 56.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide (CID 146670446) is 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide is CC[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is RAVUVIRFPXNQJT-QMOZSOIISA-N. The full InChI is InChI=1S/C37H35ClF3N5O5/c1-3-28(33(47)42-26-12-14-27(15-13-26)51-37(39,40)41)44-34(48)29(4-2)45-35(49)31(18-21-9-10-22-7-5-6-8-23(22)17-21)46-36(50)32-20-24-19-25(38)11-16-30(24)43-32/h5-17,19-20,28-29,31,43H,3-4,18H2,1-2H3,(H,42,47)(H,44,48)(H,45,49)(H,46,50)/t28-,29-,31-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 722.16 g/mol, XLogP of 6.64, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 146670446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).