tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate

C23H28Cl2N4O3 — CID 170610037

IUPACtert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)c(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C23H28Cl2N4O3/c1-23(2,3)32-22(30)26-12-17-19(15-8-9-16(24)20(25)21(15)28(17)4)14-11-27-29(13-14)18-7-5-6-10-31-18/h8-9,11,13,18H,5-7,10,12H2,1-4H3,(H,26,30)
InChIKeyZSDNTVLFDPKABI-UHFFFAOYSA-N
MW479.41 g/mol
LogP6.07
Rot. Bonds4

About tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate

tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate (PubChem CID 170610037) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate
PubChem CID170610037
Molecular FormulaC23H28Cl2N4O3
Molecular Weight479.41 g/mol
Exact Mass478.15
IUPAC Nametert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)c(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C23H28Cl2N4O3/c1-23(2,3)32-22(30)26-12-17-19(15-8-9-16(24)20(25)21(15)28(17)4)14-11-27-29(13-14)18-7-5-6-10-31-18/h8-9,11,13,18H,5-7,10,12H2,1-4H3,(H,26,30)
InChIKeyZSDNTVLFDPKABI-UHFFFAOYSA-N
XLogP6.07
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate with MolForge

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Related Compounds

[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea
CID 170427525
ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate
CID 170427081
ethyl 6,7-dichloro-3-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]-1H-indole-2-carboxylate
CID 170426796
6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid
CID 170427452
[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol
CID 170550425
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
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
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
2-[[4-[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-2-yl]methoxy]ethyl-trimethylsilane
CID 170550471
4-chloro-3-methyl-10-[1-(oxan-2-yl)pyrazol-4-yl]-8,9-dihydro-6H-pyrido[1,2-a]indol-7-one
CID 170610263
tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810232
1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole
CID 170427028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate (CID 170610037) is tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate is Cn1c(CNC(=O)OC(C)(C)C)c(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate?
The InChIKey is ZSDNTVLFDPKABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3/c1-23(2,3)32-22(30)26-12-17-19(15-8-9-16(24)20(25)21(15)28(17)4)14-11-27-29(13-14)18-7-5-6-10-31-18/h8-9,11,13,18H,5-7,10,12H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate?
tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate has a molecular weight of 479.41 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate is sourced from PubChem (CID 170610037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).