5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide

C39H42N8S2 — CID 143804755

IUPAC5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
SMILESCCN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4ccc(C5C[C@H](Cc6c[nH]c7ccc(/N=C(\N)c8cccs8)cc67)N(C)C5)s4)cc23)CC1
InChIInChI=1S/C39H42N8S2/c1-3-47-14-12-24(13-15-47)32-22-43-34-9-7-28(20-31(32)34)45-39(41)37-11-10-35(49-37)26-18-29(46(2)23-26)17-25-21-42-33-8-6-27(19-30(25)33)44-38(40)36-5-4-16-48-36/h4-12,16,19-22,26,29,42-43H,3,13-15,17-18,23H2,1-2H3,(H2,40,44)(H2,41,45)/t26?,29-/m0/s1
InChIKeyYOPQLBQDTVGANU-BTMGADRYSA-N
MW686.96 g/mol
LogP7.99
Rot. Bonds9

About 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide

5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide (PubChem CID 143804755) has the molecular formula C39H42N8S2 and a molecular weight of 686.96 g/mol. Its IUPAC name is 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
PubChem CID143804755
Molecular FormulaC39H42N8S2
Molecular Weight686.96 g/mol
Exact Mass686.30
IUPAC Name5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
SMILESCCN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4ccc(C5C[C@H](Cc6c[nH]c7ccc(/N=C(\N)c8cccs8)cc67)N(C)C5)s4)cc23)CC1
InChIInChI=1S/C39H42N8S2/c1-3-47-14-12-24(13-15-47)32-22-43-34-9-7-28(20-31(32)34)45-39(41)37-11-10-35(49-37)26-18-29(46(2)23-26)17-25-21-42-33-8-6-27(19-30(25)33)44-38(40)36-5-4-16-48-36/h4-12,16,19-22,26,29,42-43H,3,13-15,17-18,23H2,1-2H3,(H2,40,44)(H2,41,45)/t26?,29-/m0/s1
InChIKeyYOPQLBQDTVGANU-BTMGADRYSA-N
XLogP7.99
TPSA114.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.96
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide with MolForge

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Related Compounds

N-[3-(1,2,3,6-Tetrahydro-1-methyl-4-pyridinyl)-1H-indol-5-yl]-2-thiophenecarboximidamide
CID 15951194
3-[2-(2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-5-thiophen-2-yl-1H-indole
CID 10403999
3-{4-[2-(4-Thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)-ethyl]-cyclohexyl}-1H-indole
CID 10834274
N-[3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide dihydrochloride
CID 90665216
3-[1H-indol-3-yl(thiophen-2-yl)methyl]-1H-indole
CID 2940617
5-(1H-indol-5-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142655
5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142657
(3R)-3-(1H-indol-4-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine;hydrochloride
CID 44569439
(3S)-3-(1H-indol-4-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine;hydrochloride
CID 44569474
(4R)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride
CID 44569476
(4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride
CID 44569478
N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 56593711

Frequently Asked Questions

What is the IUPAC name of 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide (CID 143804755) is 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide is CCN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4ccc(C5C[C@H](Cc6c[nH]c7ccc(/N=C(\N)c8cccs8)cc67)N(C)C5)s4)cc23)CC1.
What is the InChIKey of 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide?
The InChIKey is YOPQLBQDTVGANU-BTMGADRYSA-N. The full InChI is InChI=1S/C39H42N8S2/c1-3-47-14-12-24(13-15-47)32-22-43-34-9-7-28(20-31(32)34)45-39(41)37-11-10-35(49-37)26-18-29(46(2)23-26)17-25-21-42-33-8-6-27(19-30(25)33)44-38(40)36-5-4-16-48-36/h4-12,16,19-22,26,29,42-43H,3,13-15,17-18,23H2,1-2H3,(H2,40,44)(H2,41,45)/t26?,29-/m0/s1.
What are the key properties of 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide?
5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide has a molecular weight of 686.96 g/mol, XLogP of 7.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-5-[[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-3-yl]-N'-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 143804755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).