ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate

C30H28N2O4 — CID 170493243

IUPACethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C=CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2[nH]1
InChIInChI=1S/C30H28N2O4/c1-2-35-29(33)28-18-21-15-14-20(17-27(21)32-28)9-7-8-16-31-30(34)36-19-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h3-7,9-15,17-18,26,32H,2,8,16,19H2,1H3,(H,31,34)
InChIKeyGCRCBESJGOBVQG-UHFFFAOYSA-N
MW480.56 g/mol
LogP6.29
Rot. Bonds8

About ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate

ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate (PubChem CID 170493243) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate
PubChem CID170493243
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Nameethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C=CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2[nH]1
InChIInChI=1S/C30H28N2O4/c1-2-35-29(33)28-18-21-15-14-20(17-27(21)32-28)9-7-8-16-31-30(34)36-19-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h3-7,9-15,17-18,26,32H,2,8,16,19H2,1H3,(H,31,34)
InChIKeyGCRCBESJGOBVQG-UHFFFAOYSA-N
XLogP6.29
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate
CID 170492429
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate
CID 170492824
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170492410
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate
CID 170492054
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate (CID 170493243) is ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2ccc(C=CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2[nH]1.
What is the InChIKey of ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate?
The InChIKey is GCRCBESJGOBVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-2-35-29(33)28-18-21-15-14-20(17-27(21)32-28)9-7-8-16-31-30(34)36-19-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h3-7,9-15,17-18,26,32H,2,8,16,19H2,1H3,(H,31,34).
What are the key properties of ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate?
ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 170493243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).