tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate

C16H22N2O3 — CID 167467699

IUPACtert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate
SMILESCC(O)Cc1ccc2[nH]cc(NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C16H22N2O3/c1-10(19)7-11-5-6-13-12(8-11)14(9-17-13)18-15(20)21-16(2,3)4/h5-6,8-10,17,19H,7H2,1-4H3,(H,18,20)
InChIKeyPHCRHGNPDHATQI-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate

tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate (PubChem CID 167467699) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate
PubChem CID167467699
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate
SMILESCC(O)Cc1ccc2[nH]cc(NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C16H22N2O3/c1-10(19)7-11-5-6-13-12(8-11)14(9-17-13)18-15(20)21-16(2,3)4/h5-6,8-10,17,19H,7H2,1-4H3,(H,18,20)
InChIKeyPHCRHGNPDHATQI-UHFFFAOYSA-N
XLogP3.44
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
CID 156865208
tert-butyl N-[2-chloro-5-(2-hydroxypropyl)phenyl]carbamate
CID 117114508
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
methyl 3-amino-2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 158232060
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]acetamide
CID 167468240
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
CID 71186727
tert-butyl N-[5-(2-methoxyethoxy)-1H-pyrrolo[3,2-b]pyridin-3-yl]carbamate
CID 156565952
2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117115210
5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid
CID 170832942
methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate
CID 157107690
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[(2R)-1-(6-hydroxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 166473311

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate (CID 167467699) is tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate is CC(O)Cc1ccc2[nH]cc(NC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate?
The InChIKey is PHCRHGNPDHATQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(19)7-11-5-6-13-12(8-11)14(9-17-13)18-15(20)21-16(2,3)4/h5-6,8-10,17,19H,7H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate?
tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate has a molecular weight of 290.36 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate is sourced from PubChem (CID 167467699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).