tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate

C30H32N2O8 — CID 134947943

IUPACtert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate
SMILESC=CCOC(=O)Oc1c(-c2c(O)n(C(=O)OC(C)(C)C)c3ccccc23)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C30H32N2O8/c1-8-17-37-28(36)38-25-23(19-14-10-12-16-21(19)32(25)27(35)40-30(5,6)7)22-18-13-9-11-15-20(18)31(24(22)33)26(34)39-29(2,3)4/h8-16,33H,1,17H2,2-7H3
InChIKeyNFTVXNCZJLVNRT-UHFFFAOYSA-N
MW548.59 g/mol
LogP7.24
Rot. Bonds4

About tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate

tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate (PubChem CID 134947943) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate
PubChem CID134947943
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Nametert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate
SMILESC=CCOC(=O)Oc1c(-c2c(O)n(C(=O)OC(C)(C)C)c3ccccc23)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C30H32N2O8/c1-8-17-37-28(36)38-25-23(19-14-10-12-16-21(19)32(25)27(35)40-30(5,6)7)22-18-13-9-11-15-20(18)31(24(22)33)26(34)39-29(2,3)4/h8-16,33H,1,17H2,2-7H3
InChIKeyNFTVXNCZJLVNRT-UHFFFAOYSA-N
XLogP7.24
TPSA118.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate with MolForge

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Related Compounds

2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 176759620
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl 3-prop-1-en-2-yl-2-trimethylsilyloxyindole-1-carboxylate
CID 102225154
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate
CID 172880606
tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate
CID 136961297
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
CID 87196457
N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide
CID 155932309
tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 141375007

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate (CID 134947943) is tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate is C=CCOC(=O)Oc1c(-c2c(O)n(C(=O)OC(C)(C)C)c3ccccc23)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate?
The InChIKey is NFTVXNCZJLVNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-8-17-37-28(36)38-25-23(19-14-10-12-16-21(19)32(25)27(35)40-30(5,6)7)22-18-13-9-11-15-20(18)31(24(22)33)26(34)39-29(2,3)4/h8-16,33H,1,17H2,2-7H3.
What are the key properties of tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate?
tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate has a molecular weight of 548.59 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 134947943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).