N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide

C26H34N6 — CID 169209644

IUPACN,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide
SMILESCCN1C[C@@H](Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(/C(=N/N)NN)cc2)C1
InChIInChI=1S/C26H34N6/c1-3-32-14-20(24(15-32)18-6-8-19(9-7-18)26(30-27)31-28)13-23-21-10-11-29-25(21)16(2)12-22(23)17-4-5-17/h6-12,17,20,24,29H,3-5,13-15,27-28H2,1-2H3,(H,30,31)/t20-,24+/m1/s1
InChIKeyAHAAURXVKDKJSK-YKSBVNFPSA-N
MW430.60 g/mol
LogP3.72
Rot. Bonds6

About N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide

N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide (PubChem CID 169209644) has the molecular formula C26H34N6 and a molecular weight of 430.60 g/mol. Its IUPAC name is N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide
PubChem CID169209644
Molecular FormulaC26H34N6
Molecular Weight430.60 g/mol
Exact Mass430.28
IUPAC NameN,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide
SMILESCCN1C[C@@H](Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(/C(=N/N)NN)cc2)C1
InChIInChI=1S/C26H34N6/c1-3-32-14-20(24(15-32)18-6-8-19(9-7-18)26(30-27)31-28)13-23-21-10-11-29-25(21)16(2)12-22(23)17-4-5-17/h6-12,17,20,24,29H,3-5,13-15,27-28H2,1-2H3,(H,30,31)/t20-,24+/m1/s1
InChIKeyAHAAURXVKDKJSK-YKSBVNFPSA-N
XLogP3.72
TPSA95.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-amino-4-[(3R)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]pyrrolidin-3-yl]benzenecarboximidamide
CID 169209640
4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2-fluoroethyl)piperidin-3-yl]benzoic acid
CID 169209489
4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 169209511
5-cyclopropyl-7-methyl-4-(piperidin-1-ylmethyl)-1H-indole
CID 131994973
N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide
CID 168994231
5-cyclopropyl-7-methyl-4-[(4-propoxypiperidin-1-yl)methyl]-1H-indole
CID 174346951
4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid
CID 169209611
4-[(4-cyclopropylpiperidin-1-yl)methyl]-5,7-dimethyl-1H-indole
CID 174347628
4-[(3S)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-yl]benzamide
CID 176842068
4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide
CID 168994210
4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid
CID 171842446
7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carbonitrile
CID 170975589

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide?
The IUPAC name of N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide (CID 169209644) is N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide is CCN1C[C@@H](Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(/C(=N/N)NN)cc2)C1.
What is the InChIKey of N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide?
The InChIKey is AHAAURXVKDKJSK-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H34N6/c1-3-32-14-20(24(15-32)18-6-8-19(9-7-18)26(30-27)31-28)13-23-21-10-11-29-25(21)16(2)12-22(23)17-4-5-17/h6-12,17,20,24,29H,3-5,13-15,27-28H2,1-2H3,(H,30,31)/t20-,24+/m1/s1.
What are the key properties of N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide?
N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide has a molecular weight of 430.60 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 169209644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).