tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate

C33H38N4O5 — CID 59508073

IUPACtert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate
SMILESCOc1ncccc1-c1c(-c2ccccc2)c2cc(C(=O)NCCCN3CCOCC3)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C33H38N4O5/c1-33(2,3)42-32(39)37-27-14-13-24(30(38)34-16-9-17-36-18-20-41-21-19-36)22-26(27)28(23-10-6-5-7-11-23)29(37)25-12-8-15-35-31(25)40-4/h5-8,10-15,22H,9,16-21H2,1-4H3,(H,34,38)
InChIKeyKCGKCKAYMNRGQP-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.61
Rot. Bonds8

About tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate

tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate (PubChem CID 59508073) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate
PubChem CID59508073
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Nametert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate
SMILESCOc1ncccc1-c1c(-c2ccccc2)c2cc(C(=O)NCCCN3CCOCC3)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C33H38N4O5/c1-33(2,3)42-32(39)37-27-14-13-24(30(38)34-16-9-17-36-18-20-41-21-19-36)22-26(27)28(23-10-6-5-7-11-23)29(37)25-12-8-15-35-31(25)40-4/h5-8,10-15,22H,9,16-21H2,1-4H3,(H,34,38)
InChIKeyKCGKCKAYMNRGQP-UHFFFAOYSA-N
XLogP5.61
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate with MolForge

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide
CID 53102384
3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 118763152
tert-butyl 4-[3-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
CID 55867174
methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
CID 108786662
2-(2-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 2965752
N-(3-morpholin-4-ylpropyl)-2-(2-oxo-1H-pyridin-3-yl)-3-quinolin-6-yl-1H-indole-5-carboxamide
CID 59508059
2-methyl-N-(3-morpholin-4-ylpropyl)-1-phenylbenzimidazole-5-carboxamide
CID 51155897
2-methoxy-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 84580344
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171
6-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]pyridine-3-carboxylic acid
CID 121495695
2-(3-chlorophenyl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)quinoline-6-carboxamide
CID 46318912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate (CID 59508073) is tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate is COc1ncccc1-c1c(-c2ccccc2)c2cc(C(=O)NCCCN3CCOCC3)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate?
The InChIKey is KCGKCKAYMNRGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-33(2,3)42-32(39)37-27-14-13-24(30(38)34-16-9-17-36-18-20-41-21-19-36)22-26(27)28(23-10-6-5-7-11-23)29(37)25-12-8-15-35-31(25)40-4/h5-8,10-15,22H,9,16-21H2,1-4H3,(H,34,38).
What are the key properties of tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate?
tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate is sourced from PubChem (CID 59508073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).