tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate

C25H32N2O4 — CID 172907733

IUPACtert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate
SMILESCCCCOc1ccc(NC(=O)OC(C)(C)C)cc1[C@]12CCO[C@H]1Nc1ccccc12
InChIInChI=1S/C25H32N2O4/c1-5-6-14-29-21-12-11-17(26-23(28)31-24(2,3)4)16-19(21)25-13-15-30-22(25)27-20-10-8-7-9-18(20)25/h7-12,16,22,27H,5-6,13-15H2,1-4H3,(H,26,28)/t22-,25-/m1/s1
InChIKeyBFBLYTKUAHFDDJ-RCZVLFRGSA-N
MW424.54 g/mol
LogP5.67
Rot. Bonds6

About tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate

tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate (PubChem CID 172907733) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate
PubChem CID172907733
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nametert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate
SMILESCCCCOc1ccc(NC(=O)OC(C)(C)C)cc1[C@]12CCO[C@H]1Nc1ccccc12
InChIInChI=1S/C25H32N2O4/c1-5-6-14-29-21-12-11-17(26-23(28)31-24(2,3)4)16-19(21)25-13-15-30-22(25)27-20-10-8-7-9-18(20)25/h7-12,16,22,27H,5-6,13-15H2,1-4H3,(H,26,28)/t22-,25-/m1/s1
InChIKeyBFBLYTKUAHFDDJ-RCZVLFRGSA-N
XLogP5.67
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 172907732
tert-butyl N-[4-[(2-butoxy-5-methoxyphenyl)carbamoyl]phenyl]carbamate
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2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid
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tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate (CID 172907733) is tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate is CCCCOc1ccc(NC(=O)OC(C)(C)C)cc1[C@]12CCO[C@H]1Nc1ccccc12.
What is the InChIKey of tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate?
The InChIKey is BFBLYTKUAHFDDJ-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-6-14-29-21-12-11-17(26-23(28)31-24(2,3)4)16-19(21)25-13-15-30-22(25)27-20-10-8-7-9-18(20)25/h7-12,16,22,27H,5-6,13-15H2,1-4H3,(H,26,28)/t22-,25-/m1/s1.
What are the key properties of tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate?
tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate has a molecular weight of 424.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3aR,8bR)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-4-butoxyphenyl]carbamate is sourced from PubChem (CID 172907733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).