(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine

C22H21N3O2 — CID 18715555

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine
SMILESC[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O2/c1-15(24-12-16-4-7-20-21(11-16)27-14-26-20)13-25-10-8-17-5-6-19-18(22(17)25)3-2-9-23-19/h2-11,15,24H,12-14H2,1H3/t15-/m0/s1
InChIKeyCARSKLMPPXNAOS-HNNXBMFYSA-N
MW359.43 g/mol
LogP4.10
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine (PubChem CID 18715555) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine
PubChem CID18715555
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine
SMILESC[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O2/c1-15(24-12-16-4-7-20-21(11-16)27-14-26-20)13-25-10-8-17-5-6-19-18(22(17)25)3-2-9-23-19/h2-11,15,24H,12-14H2,1H3/t15-/m0/s1
InChIKeyCARSKLMPPXNAOS-HNNXBMFYSA-N
XLogP4.10
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine (CID 18715555) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine is C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine?
The InChIKey is CARSKLMPPXNAOS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-15(24-12-16-4-7-20-21(11-16)27-14-26-20)13-25-10-8-17-5-6-19-18(22(17)25)3-2-9-23-19/h2-11,15,24H,12-14H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine has a molecular weight of 359.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyrrolo[2,3-f]quinolin-1-ylpropan-2-amine is sourced from PubChem (CID 18715555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).