2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide

C24H34N4O — CID 174335282

IUPAC2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@H](CC)/C(=N/[H])C(=O)CC3CCCC3)n(CC)c2c1
InChIInChI=1S/C24H34N4O/c1-3-17(23(25)22(29)13-16-7-5-6-8-16)11-12-20-14-18-9-10-19(24(26)27)15-21(18)28(20)4-2/h9-10,14-17,25H,3-8,11-13H2,1-2H3,(H3,26,27)/b25-23-/t17-/m0/s1
InChIKeyRTHACRIEAXUVIW-KZIRDTCISA-N
MW394.56 g/mol
LogP5.07
Rot. Bonds10

About 2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide

2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide (PubChem CID 174335282) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide.

Molecular Properties

Compound Name2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide
PubChem CID174335282
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@H](CC)/C(=N/[H])C(=O)CC3CCCC3)n(CC)c2c1
InChIInChI=1S/C24H34N4O/c1-3-17(23(25)22(29)13-16-7-5-6-8-16)11-12-20-14-18-9-10-19(24(26)27)15-21(18)28(20)4-2/h9-10,14-17,25H,3-8,11-13H2,1-2H3,(H3,26,27)/b25-23-/t17-/m0/s1
InChIKeyRTHACRIEAXUVIW-KZIRDTCISA-N
XLogP5.07
TPSA95.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5R,8S)-10-(6-carbamimidoyl-1-ethylindol-2-yl)-5,8-diethyl-4,7-diimino-3,6-dioxodecane-1-sulfinate
CID 174321000
1-ethyl-2-[2-[(2S)-pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
CID 140994898
6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid
CID 70107159
2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 21251575
1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
CID 70106935
ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate
CID 21251376
ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
CID 20640465
2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
CID 70110031
ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 21251235
ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 21251388
2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 54280194
2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 21251201

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide?
The IUPAC name of 2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide (CID 174335282) is 2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide.
What is the SMILES notation for 2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide?
The canonical SMILES for 2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(CC[C@H](CC)/C(=N/[H])C(=O)CC3CCCC3)n(CC)c2c1.
What is the InChIKey of 2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide?
The InChIKey is RTHACRIEAXUVIW-KZIRDTCISA-N. The full InChI is InChI=1S/C24H34N4O/c1-3-17(23(25)22(29)13-16-7-5-6-8-16)11-12-20-14-18-9-10-19(24(26)27)15-21(18)28(20)4-2/h9-10,14-17,25H,3-8,11-13H2,1-2H3,(H3,26,27)/b25-23-/t17-/m0/s1.
What are the key properties of 2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide?
2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide has a molecular weight of 394.56 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-cyclopentyl-3-ethyl-4-imino-5-oxohexyl]-1-ethylindole-6-carboximidamide is sourced from PubChem (CID 174335282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).