tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate

C24H29ClN4O4 — CID 170007662

IUPACtert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c4c(Cl)ncnc4n(C(=O)OC(C)(C)C)c3c2)C1
InChIInChI=1S/C24H29ClN4O4/c1-23(2,3)32-21(30)28-10-9-15(12-28)14-7-8-16-17(11-14)29(22(31)33-24(4,5)6)20-18(16)19(25)26-13-27-20/h7-8,11,13,15H,9-10,12H2,1-6H3
InChIKeySBIUXHPDTMHDRU-UHFFFAOYSA-N
MW472.97 g/mol
LogP5.75
Rot. Bonds1

About tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate

tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate (PubChem CID 170007662) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate
PubChem CID170007662
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Nametert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c4c(Cl)ncnc4n(C(=O)OC(C)(C)C)c3c2)C1
InChIInChI=1S/C24H29ClN4O4/c1-23(2,3)32-21(30)28-10-9-15(12-28)14-7-8-16-17(11-14)29(22(31)33-24(4,5)6)20-18(16)19(25)26-13-27-20/h7-8,11,13,15H,9-10,12H2,1-6H3
InChIKeySBIUXHPDTMHDRU-UHFFFAOYSA-N
XLogP5.75
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 162382405
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
CID 169498705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate (CID 170007662) is tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c4c(Cl)ncnc4n(C(=O)OC(C)(C)C)c3c2)C1.
What is the InChIKey of tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate?
The InChIKey is SBIUXHPDTMHDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-23(2,3)32-21(30)28-10-9-15(12-28)14-7-8-16-17(11-14)29(22(31)33-24(4,5)6)20-18(16)19(25)26-13-27-20/h7-8,11,13,15H,9-10,12H2,1-6H3.
What are the key properties of tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate?
tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate has a molecular weight of 472.97 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate is sourced from PubChem (CID 170007662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).