tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate

C27H29ClN2O4 — CID 160937481

IUPACtert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
SMILESCC(C)N(CC(=O)c1cccc(Cl)c1)C(=O)/C=C/c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C27H29ClN2O4/c1-18(2)29(17-24(31)19-9-8-10-21(28)15-19)25(32)14-13-20-16-30(26(33)34-27(3,4)5)23-12-7-6-11-22(20)23/h6-16,18H,17H2,1-5H3/b14-13+
InChIKeySUBHIUUMLOQVRF-BUHFOSPRSA-N
MW480.99 g/mol
LogP6.21
Rot. Bonds6

About tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate

tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate (PubChem CID 160937481) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
PubChem CID160937481
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Nametert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
SMILESCC(C)N(CC(=O)c1cccc(Cl)c1)C(=O)/C=C/c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C27H29ClN2O4/c1-18(2)29(17-24(31)19-9-8-10-21(28)15-19)25(32)14-13-20-16-30(26(33)34-27(3,4)5)23-12-7-6-11-22(20)23/h6-16,18H,17H2,1-5H3/b14-13+
InChIKeySUBHIUUMLOQVRF-BUHFOSPRSA-N
XLogP6.21
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate (CID 160937481) is tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate is CC(C)N(CC(=O)c1cccc(Cl)c1)C(=O)/C=C/c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?
The InChIKey is SUBHIUUMLOQVRF-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-18(2)29(17-24(31)19-9-8-10-21(28)15-19)25(32)14-13-20-16-30(26(33)34-27(3,4)5)23-12-7-6-11-22(20)23/h6-16,18H,17H2,1-5H3/b14-13+.
What are the key properties of tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?
tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate has a molecular weight of 480.99 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate is sourced from PubChem (CID 160937481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).