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

C25H28ClN3O4 — CID 130362468

IUPAC3-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
SMILESCC(C)(C)OC(=O)N1CCCC2CN(c3c(Cl)cc(C(=O)O)c4[nH]c5ccccc5c34)CC21
InChIInChI=1S/C25H28ClN3O4/c1-25(2,3)33-24(32)29-10-6-7-14-12-28(13-19(14)29)22-17(26)11-16(23(30)31)21-20(22)15-8-4-5-9-18(15)27-21/h4-5,8-9,11,14,19,27H,6-7,10,12-13H2,1-3H3,(H,30,31)
InChIKeyMMDCPEYMWRGTMH-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.51
Rot. Bonds2

About 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

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 (PubChem CID 130362468) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID130362468
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name3-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
SMILESCC(C)(C)OC(=O)N1CCCC2CN(c3c(Cl)cc(C(=O)O)c4[nH]c5ccccc5c34)CC21
InChIInChI=1S/C25H28ClN3O4/c1-25(2,3)33-24(32)29-10-6-7-14-12-28(13-19(14)29)22-17(26)11-16(23(30)31)21-20(22)15-8-4-5-9-18(15)27-21/h4-5,8-9,11,14,19,27H,6-7,10,12-13H2,1-3H3,(H,30,31)
InChIKeyMMDCPEYMWRGTMH-UHFFFAOYSA-N
XLogP5.51
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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 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
7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67845325
tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 67444592
tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate
CID 10641942
tert-butyl (3aR,6aR)-5-(2-bromo-4-chlorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 170961242
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
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 (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
[7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium
CID 163960103
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid
CID 46223407

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC2CN(c3c(Cl)cc(C(=O)O)c4[nH]c5ccccc5c34)CC21.
What is the InChIKey of 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?
The InChIKey is MMDCPEYMWRGTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-25(2,3)33-24(32)29-10-6-7-14-12-28(13-19(14)29)22-17(26)11-16(23(30)31)21-20(22)15-8-4-5-9-18(15)27-21/h4-5,8-9,11,14,19,27H,6-7,10,12-13H2,1-3H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 469.97 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130362468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).