tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate

C37H42ClN3O5 — CID 85470460

IUPACtert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOc2ccc(C(=O)c3cn(CC4CC4)c4ccc(Oc5ccc(Cl)cc5)cc34)cc2)CC1
InChIInChI=1S/C37H42ClN3O5/c1-37(2,3)46-36(43)40-20-18-39(19-21-40)17-4-22-44-29-11-7-27(8-12-29)35(42)33-25-41(24-26-5-6-26)34-16-15-31(23-32(33)34)45-30-13-9-28(38)10-14-30/h7-16,23,25-26H,4-6,17-22,24H2,1-3H3
InChIKeyYAPLGIATMUUIRT-UHFFFAOYSA-N
MW644.21 g/mol
LogP8.05
Rot. Bonds11

About tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate (PubChem CID 85470460) has the molecular formula C37H42ClN3O5 and a molecular weight of 644.21 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate
PubChem CID85470460
Molecular FormulaC37H42ClN3O5
Molecular Weight644.21 g/mol
Exact Mass643.28
IUPAC Nametert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOc2ccc(C(=O)c3cn(CC4CC4)c4ccc(Oc5ccc(Cl)cc5)cc34)cc2)CC1
InChIInChI=1S/C37H42ClN3O5/c1-37(2,3)46-36(43)40-20-18-39(19-21-40)17-4-22-44-29-11-7-27(8-12-29)35(42)33-25-41(24-26-5-6-26)34-16-15-31(23-32(33)34)45-30-13-9-28(38)10-14-30/h7-16,23,25-26H,4-6,17-22,24H2,1-3H3
InChIKeyYAPLGIATMUUIRT-UHFFFAOYSA-N
XLogP8.05
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.21
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 142715845
tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate
CID 158514756
4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile
CID 142720901
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine
CID 158679494
tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate
CID 168724013
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
2-[4-[5-[4-(4-chlorobenzoyl)phenoxy]pentyl]piperazin-1-yl]-N-methylacetamide
CID 24995257
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
(4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone
CID 24994624
tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate
CID 18540134

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate (CID 85470460) is tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(C(=O)c3cn(CC4CC4)c4ccc(Oc5ccc(Cl)cc5)cc34)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate?
The InChIKey is YAPLGIATMUUIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O5/c1-37(2,3)46-36(43)40-20-18-39(19-21-40)17-4-22-44-29-11-7-27(8-12-29)35(42)33-25-41(24-26-5-6-26)34-16-15-31(23-32(33)34)45-30-13-9-28(38)10-14-30/h7-16,23,25-26H,4-6,17-22,24H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 644.21 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-(cyclopropylmethyl)indole-3-carbonyl]phenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 85470460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).