cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate

C25H27ClN2O4 — CID 163212820

IUPACcyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cl)c1-n1c(C(=O)OC2CCCC2)cc2ccccc21
InChIInChI=1S/C25H27ClN2O4/c1-25(2,3)32-24(30)27-19-13-8-12-18(26)22(19)28-20-14-7-4-9-16(20)15-21(28)23(29)31-17-10-5-6-11-17/h4,7-9,12-15,17H,5-6,10-11H2,1-3H3,(H,27,30)
InChIKeyPXJGKIYMGFFPLF-UHFFFAOYSA-N
MW454.95 g/mol
LogP6.73
Rot. Bonds4

About cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate

cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate (PubChem CID 163212820) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate.

Molecular Properties

Compound Namecyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate
PubChem CID163212820
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Namecyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cl)c1-n1c(C(=O)OC2CCCC2)cc2ccccc21
InChIInChI=1S/C25H27ClN2O4/c1-25(2,3)32-24(30)27-19-13-8-12-18(26)22(19)28-20-14-7-4-9-16(20)15-21(28)23(29)31-17-10-5-6-11-17/h4,7-9,12-15,17H,5-6,10-11H2,1-3H3,(H,27,30)
InChIKeyPXJGKIYMGFFPLF-UHFFFAOYSA-N
XLogP6.73
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate?
The IUPAC name of cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate (CID 163212820) is cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate.
What is the SMILES notation for cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate?
The canonical SMILES for cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate is CC(C)(C)OC(=O)Nc1cccc(Cl)c1-n1c(C(=O)OC2CCCC2)cc2ccccc21.
What is the InChIKey of cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate?
The InChIKey is PXJGKIYMGFFPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-25(2,3)32-24(30)27-19-13-8-12-18(26)22(19)28-20-14-7-4-9-16(20)15-21(28)23(29)31-17-10-5-6-11-17/h4,7-9,12-15,17H,5-6,10-11H2,1-3H3,(H,27,30).
What are the key properties of cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate?
cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate has a molecular weight of 454.95 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate is sourced from PubChem (CID 163212820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).