5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile

C22H21ClN2O2 — CID 141434160

IUPAC5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CCC2)cc1C#N
InChIInChI=1S/C22H21ClN2O2/c1-14(2)27-21-8-5-15(10-16(21)12-24)13-26-17-6-7-19-18(11-17)22(23)20-4-3-9-25(19)20/h5-8,10-11,14H,3-4,9,13H2,1-2H3
InChIKeyUQNLVDPAZJOGTR-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.48
Rot. Bonds5

About 5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile

5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile (PubChem CID 141434160) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile
PubChem CID141434160
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CCC2)cc1C#N
InChIInChI=1S/C22H21ClN2O2/c1-14(2)27-21-8-5-15(10-16(21)12-24)13-26-17-6-7-19-18(11-17)22(23)20-4-3-9-25(19)20/h5-8,10-11,14H,3-4,9,13H2,1-2H3
InChIKeyUQNLVDPAZJOGTR-UHFFFAOYSA-N
XLogP5.48
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yloxymethyl)-2-propan-2-yloxybenzonitrile
CID 141434163
2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 67249209
2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid
CID 66852368
2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc
CID 53378133
5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol
CID 176929899
potassium;2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;acetate
CID 172717433
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 53378131
1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
CID 176999697
2-chloro-4-phenylmethoxy-1-propan-2-yloxybenzene
CID 50888763
4-ethoxy-2-propan-2-yloxybenzonitrile
CID 22721205
5-[(4-aminophenoxy)methyl]-2-methoxybenzonitrile
CID 65341217
2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 67250193

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile (CID 141434160) is 5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CCC2)cc1C#N.
What is the InChIKey of 5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile?
The InChIKey is UQNLVDPAZJOGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-14(2)27-21-8-5-15(10-16(21)12-24)13-26-17-6-7-19-18(11-17)22(23)20-4-3-9-25(19)20/h5-8,10-11,14H,3-4,9,13H2,1-2H3.
What are the key properties of 5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile?
5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile has a molecular weight of 380.88 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 141434160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).