[(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate

C27H29N3O4 — CID 46234128

IUPAC[(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3Cc2ccccc2)cc1OC
InChIInChI=1S/C27H29N3O4/c1-27-13-14-28-25(27)30(17-18-7-5-4-6-8-18)22-11-10-20(16-21(22)27)34-26(31)29-19-9-12-23(32-2)24(15-19)33-3/h4-12,15-16,25,28H,13-14,17H2,1-3H3,(H,29,31)/t25?,27-/m0/s1
InChIKeyNTKHOAMMAWHHJP-GPNIZQGCSA-N
MW459.55 g/mol
LogP4.91
Rot. Bonds6

About [(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate

[(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate (PubChem CID 46234128) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is [(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate
PubChem CID46234128
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name[(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3Cc2ccccc2)cc1OC
InChIInChI=1S/C27H29N3O4/c1-27-13-14-28-25(27)30(17-18-7-5-4-6-8-18)22-11-10-20(16-21(22)27)34-26(31)29-19-9-12-23(32-2)24(15-19)33-3/h4-12,15-16,25,28H,13-14,17H2,1-3H3,(H,29,31)/t25?,27-/m0/s1
InChIKeyNTKHOAMMAWHHJP-GPNIZQGCSA-N
XLogP4.91
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-hydroxyphenyl)carbamate
CID 15380337
8b-methyl-7-[(4-propan-2-ylphenyl)carbamoyloxy]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylic acid
CID 123918770
(4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl) N-(4-propan-2-ylphenyl)carbamate
CID 609285
[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10024747
[(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 3084319
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-phenylmethoxyphenyl)carbamate
CID 10503416
[(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-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium
CID 10527534
(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide
CID 10527533
[(8bS)-3,8b-dimethyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10245631
[(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 46235824
dibenzofuran-2-yl N-(3,4-dimethoxyphenyl)carbamate
CID 5147603

Frequently Asked Questions

What is the IUPAC name of [(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate?
The IUPAC name of [(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate (CID 46234128) is [(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate.
What is the SMILES notation for [(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate?
The canonical SMILES for [(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate is COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3Cc2ccccc2)cc1OC.
What is the InChIKey of [(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate?
The InChIKey is NTKHOAMMAWHHJP-GPNIZQGCSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-27-13-14-28-25(27)30(17-18-7-5-4-6-8-18)22-11-10-20(16-21(22)27)34-26(31)29-19-9-12-23(32-2)24(15-19)33-3/h4-12,15-16,25,28H,13-14,17H2,1-3H3,(H,29,31)/t25?,27-/m0/s1.
What are the key properties of [(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate?
[(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8bS)-4-benzyl-8b-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(3,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 46234128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).