ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate

C33H37Cl2N3O4 — CID 67626672

IUPACethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(-c3cc(Cl)cc(Cl)c3)c(CCN(CCCCc3cccnc3)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C33H37Cl2N3O4/c1-5-41-31(39)23-11-12-29-28(19-23)27(30(37-29)24-17-25(34)20-26(35)18-24)13-16-38(32(40)42-33(2,3)4)15-7-6-9-22-10-8-14-36-21-22/h8,10-12,14,17-21,37H,5-7,9,13,15-16H2,1-4H3
InChIKeyWLXGFLZLUSDYHA-UHFFFAOYSA-N
MW610.58 g/mol
LogP8.52
Rot. Bonds11

About ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate

ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate (PubChem CID 67626672) has the molecular formula C33H37Cl2N3O4 and a molecular weight of 610.58 g/mol. Its IUPAC name is ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate
PubChem CID67626672
Molecular FormulaC33H37Cl2N3O4
Molecular Weight610.58 g/mol
Exact Mass609.22
IUPAC Nameethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(-c3cc(Cl)cc(Cl)c3)c(CCN(CCCCc3cccnc3)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C33H37Cl2N3O4/c1-5-41-31(39)23-11-12-29-28(19-23)27(30(37-29)24-17-25(34)20-26(35)18-24)13-16-38(32(40)42-33(2,3)4)15-7-6-9-22-10-8-14-36-21-22/h8,10-12,14,17-21,37H,5-7,9,13,15-16H2,1-4H3
InChIKeyWLXGFLZLUSDYHA-UHFFFAOYSA-N
XLogP8.52
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid
CID 139789276
tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 52660341
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522
3-pyridin-3-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813887
tert-butyl N-[3-[(5-chloro-1H-indole-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528039
2-(3,5-dimethylphenyl)-N,N-bis(2-methylpropyl)-3-[2-(5-pyridin-3-ylpentan-2-ylamino)ethyl]-1H-indole-5-carboxamide
CID 67664720
ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate
CID 69058251
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid
CID 118973535
ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
CID 90375052
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
CID 130187796
tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
CID 155557199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate?
The IUPAC name of ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate (CID 67626672) is ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate is CCOC(=O)c1ccc2[nH]c(-c3cc(Cl)cc(Cl)c3)c(CCN(CCCCc3cccnc3)C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate?
The InChIKey is WLXGFLZLUSDYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O4/c1-5-41-31(39)23-11-12-29-28(19-23)27(30(37-29)24-17-25(34)20-26(35)18-24)13-16-38(32(40)42-33(2,3)4)15-7-6-9-22-10-8-14-36-21-22/h8,10-12,14,17-21,37H,5-7,9,13,15-16H2,1-4H3.
What are the key properties of ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate?
ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate has a molecular weight of 610.58 g/mol, XLogP of 8.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 67626672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).