1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide

C33H37F2N3O3 — CID 58966770

IUPAC1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide
SMILESCCCCn1cc(C=O)c2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc21
InChIInChI=1S/C33H37F2N3O3/c1-3-5-11-38-20-26(21-39)29-10-9-25(16-31(29)38)33(41)37-30(15-24-13-27(34)17-28(35)14-24)32(40)19-36-18-23-8-6-7-22(4-2)12-23/h6-10,12-14,16-17,20-21,30,32,36,40H,3-5,11,15,18-19H2,1-2H3,(H,37,41)/t30-,32+/m0/s1
InChIKeyISAVMQJNFHWQOV-XDFJSJKPSA-N
MW561.67 g/mol
LogP5.59
Rot. Bonds14

About 1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide

1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide (PubChem CID 58966770) has the molecular formula C33H37F2N3O3 and a molecular weight of 561.67 g/mol. Its IUPAC name is 1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide
PubChem CID58966770
Molecular FormulaC33H37F2N3O3
Molecular Weight561.67 g/mol
Exact Mass561.28
IUPAC Name1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide
SMILESCCCCn1cc(C=O)c2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc21
InChIInChI=1S/C33H37F2N3O3/c1-3-5-11-38-20-26(21-39)29-10-9-25(16-31(29)38)33(41)37-30(15-24-13-27(34)17-28(35)14-24)32(40)19-36-18-23-8-6-7-22(4-2)12-23/h6-10,12-14,16-17,20-21,30,32,36,40H,3-5,11,15,18-19H2,1-2H3,(H,37,41)/t30-,32+/m0/s1
InChIKeyISAVMQJNFHWQOV-XDFJSJKPSA-N
XLogP5.59
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide?
The IUPAC name of 1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide (CID 58966770) is 1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide.
What is the SMILES notation for 1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide?
The canonical SMILES for 1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide is CCCCn1cc(C=O)c2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc21.
What is the InChIKey of 1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide?
The InChIKey is ISAVMQJNFHWQOV-XDFJSJKPSA-N. The full InChI is InChI=1S/C33H37F2N3O3/c1-3-5-11-38-20-26(21-39)29-10-9-25(16-31(29)38)33(41)37-30(15-24-13-27(34)17-28(35)14-24)32(40)19-36-18-23-8-6-7-22(4-2)12-23/h6-10,12-14,16-17,20-21,30,32,36,40H,3-5,11,15,18-19H2,1-2H3,(H,37,41)/t30-,32+/m0/s1.
What are the key properties of 1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide?
1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide has a molecular weight of 561.67 g/mol, XLogP of 5.59, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-formylindole-6-carboxamide is sourced from PubChem (CID 58966770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).