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

C23H30FN3O4 — CID 121294090

IUPAC4-[(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
SMILESCc1[nH]c2c(C(=O)O)cc(F)c(N3C[C@H]4CCCN(C(=O)OC(C)(C)C)[C@H]4C3)c2c1C
InChIInChI=1S/C23H30FN3O4/c1-12-13(2)25-19-15(21(28)29)9-16(24)20(18(12)19)26-10-14-7-6-8-27(17(14)11-26)22(30)31-23(3,4)5/h9,14,17,25H,6-8,10-11H2,1-5H3,(H,28,29)/t14-,17+/m1/s1
InChIKeyWPEXGBAUCRLZDQ-PBHICJAKSA-N
MW431.51 g/mol
LogP4.46
Rot. Bonds2

About 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

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 (PubChem CID 121294090) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID121294090
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name4-[(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
SMILESCc1[nH]c2c(C(=O)O)cc(F)c(N3C[C@H]4CCCN(C(=O)OC(C)(C)C)[C@H]4C3)c2c1C
InChIInChI=1S/C23H30FN3O4/c1-12-13(2)25-19-15(21(28)29)9-16(24)20(18(12)19)26-10-14-7-6-8-27(17(14)11-26)22(30)31-23(3,4)5/h9,14,17,25H,6-8,10-11H2,1-5H3,(H,28,29)/t14-,17+/m1/s1
InChIKeyWPEXGBAUCRLZDQ-PBHICJAKSA-N
XLogP4.46
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 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
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
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
[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 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
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 (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1H-indole-7-carboxamide
CID 121294038
4-(3-amino-4-fluoropiperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 175877001
tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 67444592
[4-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]sulfanyl-1-phosphonobutyl]phosphonic acid;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-carboxylic acid;tert-butyl (4aS,7aS)-6-[3-[4,4-bis(dipropoxyphosphoryl)butylsulfanylcarbonyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 159731453

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c2c(C(=O)O)cc(F)c(N3C[C@H]4CCCN(C(=O)OC(C)(C)C)[C@H]4C3)c2c1C.
What is the InChIKey of 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?
The InChIKey is WPEXGBAUCRLZDQ-PBHICJAKSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-12-13(2)25-19-15(21(28)29)9-16(24)20(18(12)19)26-10-14-7-6-8-27(17(14)11-26)22(30)31-23(3,4)5/h9,14,17,25H,6-8,10-11H2,1-5H3,(H,28,29)/t14-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 431.51 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121294090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).