tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate

C28H31N3O3 — CID 137436458

IUPACtert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2[C@@H]1CC[C@@H](O)C1
InChIInChI=1S/C28H31N3O3/c1-17-12-26-23(13-18(17)15-29)24(16-31(26)19-8-9-20(32)14-19)21-6-5-7-25-22(21)10-11-30(25)27(33)34-28(2,3)4/h5-7,12-13,16,19-20,32H,8-11,14H2,1-4H3/t19-,20-/m1/s1
InChIKeyOJKDBTMQONWXMX-WOJBJXKFSA-N
MW457.57 g/mol
LogP5.87
Rot. Bonds2

About tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate

tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 137436458) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID137436458
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Nametert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2[C@@H]1CC[C@@H](O)C1
InChIInChI=1S/C28H31N3O3/c1-17-12-26-23(13-18(17)15-29)24(16-31(26)19-8-9-20(32)14-19)21-6-5-7-25-22(21)10-11-30(25)27(33)34-28(2,3)4/h5-7,12-13,16,19-20,32H,8-11,14H2,1-4H3/t19-,20-/m1/s1
InChIKeyOJKDBTMQONWXMX-WOJBJXKFSA-N
XLogP5.87
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

CID 130201615
CID 130201615
CID 134395060
CID 134395060
CID 134395087
CID 134395087
CID 137367802
CID 137367802
CID 137422756
CID 137422756
CID 137422762
CID 137422762
CID 137367853
CID 137367853
CID 137367880
CID 137367880
CID 137367896
CID 137367896
CID 137367967
CID 137367967
CID 137422761
CID 137422761
CID 137422765
CID 137422765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate (CID 137436458) is tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate is Cc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2[C@@H]1CC[C@@H](O)C1.
What is the InChIKey of tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is OJKDBTMQONWXMX-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-17-12-26-23(13-18(17)15-29)24(16-31(26)19-8-9-20(32)14-19)21-6-5-7-25-22(21)10-11-30(25)27(33)34-28(2,3)4/h5-7,12-13,16,19-20,32H,8-11,14H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 137436458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).