tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

C25H29FN4O3 — CID 130362479

IUPACtert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(c3c(F)cc(C(N)=O)c4[nH]c5ccccc5c34)CCC21
InChIInChI=1S/C25H29FN4O3/c1-25(2,3)33-24(32)30-11-8-14-13-29(10-9-19(14)30)22-17(26)12-16(23(27)31)21-20(22)15-6-4-5-7-18(15)28-21/h4-7,12,14,19,28H,8-11,13H2,1-3H3,(H2,27,31)
InChIKeyADQGNDCXHLQFGR-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 130362479) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID130362479
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Nametert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(c3c(F)cc(C(N)=O)c4[nH]c5ccccc5c34)CCC21
InChIInChI=1S/C25H29FN4O3/c1-25(2,3)33-24(32)30-11-8-14-13-29(10-9-19(14)30)22-17(26)12-16(23(27)31)21-20(22)15-6-4-5-7-18(15)28-21/h4-7,12,14,19,28H,8-11,13H2,1-3H3,(H2,27,31)
InChIKeyADQGNDCXHLQFGR-UHFFFAOYSA-N
XLogP4.39
TPSA91.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate with MolForge

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Related Compounds

3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-9H-carbazole-1-carboxylic acid
CID 130362468
4-[(4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid
CID 121294090
tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 170003172
4-(3-aminopyrrolidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294146
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
tert-butyl (3aR,6aR)-5-(2-bromo-4-chlorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 170961242
6-fluoro-5-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-9H-carbazole-4-carboxamide
CID 130362418
4-(3-amino-4-fluoropiperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 175877001
4-[(3S)-3-(but-2-ynylamino)piperidin-1-yl]-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 130362514
tert-butyl (3aR,6aR)-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 66846748
tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 145290125
4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 130362479) is tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC2CN(c3c(F)cc(C(N)=O)c4[nH]c5ccccc5c34)CCC21.
What is the InChIKey of tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is ADQGNDCXHLQFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-25(2,3)33-24(32)30-11-8-14-13-29(10-9-19(14)30)22-17(26)12-16(23(27)31)21-20(22)15-6-4-5-7-18(15)28-21/h4-7,12,14,19,28H,8-11,13H2,1-3H3,(H2,27,31).
What are the key properties of tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-carbamoyl-3-fluoro-9H-carbazol-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 130362479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).