3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole

C52H59ClN10O4 — CID 123663499

IUPAC3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole
SMILESCC(C)(C)c1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(Cl)c(N)nc4N)N5)cccc32)cc1.CCc1ccc(OCCn2ccc3c(C)cccc32)cc1
InChIInChI=1S/C33H38ClN9O3.C19H21NO/c1-32(2,3)20-7-9-21(10-8-20)46-18-17-42-14-11-22-23(5-4-6-24(22)42)30(45)43-15-12-33(13-16-43)19-37-31(41-33)40-29(44)25-27(35)39-28(36)26(34)38-25;1-3-16-7-9-17(10-8-16)21-14-13-20-12-11-18-15(2)5-4-6-19(18)20/h4-11,14H,12-13,15-19H2,1-3H3,(H4,35,36,39)(H2,37,40,41,44);4-12H,3,13-14H2,1-2H3
InChIKeyMUWXPGHIJGAUAF-UHFFFAOYSA-N
MW923.56 g/mol
LogP8.58
Rot. Bonds11

About 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole

3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole (PubChem CID 123663499) has the molecular formula C52H59ClN10O4 and a molecular weight of 923.56 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole.

Molecular Properties

Compound Name3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole
PubChem CID123663499
Molecular FormulaC52H59ClN10O4
Molecular Weight923.56 g/mol
Exact Mass922.44
IUPAC Name3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole
SMILESCC(C)(C)c1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(Cl)c(N)nc4N)N5)cccc32)cc1.CCc1ccc(OCCn2ccc3c(C)cccc32)cc1
InChIInChI=1S/C33H38ClN9O3.C19H21NO/c1-32(2,3)20-7-9-21(10-8-20)46-18-17-42-14-11-22-23(5-4-6-24(22)42)30(45)43-15-12-33(13-16-43)19-37-31(41-33)40-29(44)25-27(35)39-28(36)26(34)38-25;1-3-16-7-9-17(10-8-16)21-14-13-20-12-11-18-15(2)5-4-6-19(18)20/h4-11,14H,12-13,15-19H2,1-3H3,(H4,35,36,39)(H2,37,40,41,44);4-12H,3,13-14H2,1-2H3
InChIKeyMUWXPGHIJGAUAF-UHFFFAOYSA-N
XLogP8.58
TPSA179.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.56
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole with MolForge

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Related Compounds

(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(5-(benzyloxy)pyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322648
4-tert-butyl-N-[3-[1-[(4-methoxyphenyl)methyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-methylphenyl]benzamide
CID 164615742
6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyrazine-2-carboxamide
CID 68485095
6-fluoro-N-[4-[6-methyl-2,4-dioxo-1-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 143720328
1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171667
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[5-(morpholine-4-carbonyl)-2-pyridinyl]carbamoylamino]indole-2-carboxamide
CID 57722448
3,5-diamino-6-chloro-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
CID 58447376
3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-6-chloropyrazine-2-carboxamide
CID 58447397
3,5-diamino-6-chloro-N-[8-[1-[2-(4-methoxyphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
CID 58447504
3,5-diamino-6-chloro-N-[8-[1-[2-(4-ethylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
CID 58447541
(2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone
CID 58447545
3,5-diamino-6-chloro-N-[8-[1-(2-phenoxyethyl)indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
CID 58447561

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole?
The IUPAC name of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole (CID 123663499) is 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole.
What is the SMILES notation for 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole?
The canonical SMILES for 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole is CC(C)(C)c1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(Cl)c(N)nc4N)N5)cccc32)cc1.CCc1ccc(OCCn2ccc3c(C)cccc32)cc1.
What is the InChIKey of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole?
The InChIKey is MUWXPGHIJGAUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN9O3.C19H21NO/c1-32(2,3)20-7-9-21(10-8-20)46-18-17-42-14-11-22-23(5-4-6-24(22)42)30(45)43-15-12-33(13-16-43)19-37-31(41-33)40-29(44)25-27(35)39-28(36)26(34)38-25;1-3-16-7-9-17(10-8-16)21-14-13-20-12-11-18-15(2)5-4-6-19(18)20/h4-11,14H,12-13,15-19H2,1-3H3,(H4,35,36,39)(H2,37,40,41,44);4-12H,3,13-14H2,1-2H3.
What are the key properties of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole?
3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole has a molecular weight of 923.56 g/mol, XLogP of 8.58, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;1-[2-(4-ethylphenoxy)ethyl]-4-methylindole is sourced from PubChem (CID 123663499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).