N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine

C22H31N5S — CID 143559817

IUPACN'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine
SMILESCCNC.CN1CC=C(c2c[nH]c3cc(/N=C(\N)C4=CCCS4)ccc23)CC1
InChIInChI=1S/C19H22N4S.C3H9N/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(16)17)22-19(20)18-3-2-10-24-18;1-3-4-2/h3-6,11-12,21H,2,7-10H2,1H3,(H2,20,22);4H,3H2,1-2H3
InChIKeyQFLLAFSTKBJWSO-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.12
Rot. Bonds4

About N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine

N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine (PubChem CID 143559817) has the molecular formula C22H31N5S and a molecular weight of 397.59 g/mol. Its IUPAC name is N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine.

Molecular Properties

Compound NameN'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine
PubChem CID143559817
Molecular FormulaC22H31N5S
Molecular Weight397.59 g/mol
Exact Mass397.23
IUPAC NameN'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine
SMILESCCNC.CN1CC=C(c2c[nH]c3cc(/N=C(\N)C4=CCCS4)ccc23)CC1
InChIInChI=1S/C19H22N4S.C3H9N/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(16)17)22-19(20)18-3-2-10-24-18;1-3-4-2/h3-6,11-12,21H,2,7-10H2,1H3,(H2,20,22);4H,3H2,1-2H3
InChIKeyQFLLAFSTKBJWSO-UHFFFAOYSA-N
XLogP4.12
TPSA69.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine?
The IUPAC name of N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine (CID 143559817) is N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine.
What is the SMILES notation for N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine?
The canonical SMILES for N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine is CCNC.CN1CC=C(c2c[nH]c3cc(/N=C(\N)C4=CCCS4)ccc23)CC1.
What is the InChIKey of N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine?
The InChIKey is QFLLAFSTKBJWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S.C3H9N/c1-23-8-6-13(7-9-23)16-12-21-17-11-14(4-5-15(16)17)22-19(20)18-3-2-10-24-18;1-3-4-2/h3-6,11-12,21H,2,7-10H2,1H3,(H2,20,22);4H,3H2,1-2H3.
What are the key properties of N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine?
N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine has a molecular weight of 397.59 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine is sourced from PubChem (CID 143559817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).