8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid

C22H25N3O4 — CID 123918770

IUPAC8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid
SMILESCC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)CCNC2N3C(=O)O)cc1
InChIInChI=1S/C22H25N3O4/c1-13(2)14-4-6-15(7-5-14)24-20(26)29-16-8-9-18-17(12-16)22(3)10-11-23-19(22)25(18)21(27)28/h4-9,12-13,19,23H,10-11H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyDCSXRNKBKBEVSP-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.50
Rot. Bonds3

About 8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid

8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid (PubChem CID 123918770) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid.

Molecular Properties

Compound Name8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid
PubChem CID123918770
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid
SMILESCC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)CCNC2N3C(=O)O)cc1
InChIInChI=1S/C22H25N3O4/c1-13(2)14-4-6-15(7-5-14)24-20(26)29-16-8-9-18-17(12-16)22(3)10-11-23-19(22)25(18)21(27)28/h4-9,12-13,19,23H,10-11H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyDCSXRNKBKBEVSP-UHFFFAOYSA-N
XLogP4.50
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl) N-(4-propan-2-ylphenyl)carbamate
CID 609285
[(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-hydroxyphenyl)carbamate
CID 15380337
[(8bR)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
CID 23645295
[(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 3084319
[(3aR,8bS)-3-(2,2-diphenylethyl)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
CID 46880287
[(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11953524
[(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate
CID 46234128
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-(4-propan-2-ylphenyl)carbamate
CID 138672261
tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
CID 123307839
(1-phenyl-2,3-dihydroindol-5-yl) N-(4-propan-2-ylphenyl)carbamate
CID 86659883
[(8bS)-3,8b-dimethyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10245631
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate
CID 46880535

Frequently Asked Questions

What is the IUPAC name of 8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid?
The IUPAC name of 8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid (CID 123918770) is 8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid.
What is the SMILES notation for 8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid?
The canonical SMILES for 8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid is CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)CCNC2N3C(=O)O)cc1.
What is the InChIKey of 8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid?
The InChIKey is DCSXRNKBKBEVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13(2)14-4-6-15(7-5-14)24-20(26)29-16-8-9-18-17(12-16)22(3)10-11-23-19(22)25(18)21(27)28/h4-9,12-13,19,23H,10-11H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of 8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid?
8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid is sourced from PubChem (CID 123918770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).