tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate

C26H29Cl2N5O4 — CID 170550460

IUPACtert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCn2c1c(-c1cnn(C3CCCCO3)c1)c1c(OCC#N)cc(Cl)c(Cl)c12
InChIInChI=1S/C26H29Cl2N5O4/c1-26(2,3)37-25(34)31-17-7-9-32-23(17)20(15-13-30-33(14-15)19-6-4-5-10-36-19)21-18(35-11-8-29)12-16(27)22(28)24(21)32/h12-14,17,19H,4-7,9-11H2,1-3H3,(H,31,34)/t17-,19?/m0/s1
InChIKeyGAUYUEMQXHADJV-KKFHFHRHSA-N
MW546.46 g/mol
LogP6.38
Rot. Bonds5

About tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate

tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate (PubChem CID 170550460) has the molecular formula C26H29Cl2N5O4 and a molecular weight of 546.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate
PubChem CID170550460
Molecular FormulaC26H29Cl2N5O4
Molecular Weight546.46 g/mol
Exact Mass545.16
IUPAC Nametert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCn2c1c(-c1cnn(C3CCCCO3)c1)c1c(OCC#N)cc(Cl)c(Cl)c12
InChIInChI=1S/C26H29Cl2N5O4/c1-26(2,3)37-25(34)31-17-7-9-32-23(17)20(15-13-30-33(14-15)19-6-4-5-10-36-19)21-18(35-11-8-29)12-16(27)22(28)24(21)32/h12-14,17,19H,4-7,9-11H2,1-3H3,(H,31,34)/t17-,19?/m0/s1
InChIKeyGAUYUEMQXHADJV-KKFHFHRHSA-N
XLogP6.38
TPSA103.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate with MolForge

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Related Compounds

N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide
CID 170426791
6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
CID 170426560
tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate
CID 170610037
tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate
CID 170427927
2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
CID 170427693
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one
CID 170550516
3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile
CID 172991022
tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate
CID 170550392
CID 170609794
CID 170609794
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 170426515
6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid
CID 170427452

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate (CID 170550460) is tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCn2c1c(-c1cnn(C3CCCCO3)c1)c1c(OCC#N)cc(Cl)c(Cl)c12.
What is the InChIKey of tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate?
The InChIKey is GAUYUEMQXHADJV-KKFHFHRHSA-N. The full InChI is InChI=1S/C26H29Cl2N5O4/c1-26(2,3)37-25(34)31-17-7-9-32-23(17)20(15-13-30-33(14-15)19-6-4-5-10-36-19)21-18(35-11-8-29)12-16(27)22(28)24(21)32/h12-14,17,19H,4-7,9-11H2,1-3H3,(H,31,34)/t17-,19?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate?
tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate has a molecular weight of 546.46 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamate is sourced from PubChem (CID 170550460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).