1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine

C28H38N4O2 — CID 162983248

IUPAC1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2[C@H](CC[C@@]2(O)CCN/C(N)=N/C)[C@@]2(O)CC=C[C@@H]1C2
InChIInChI=1S/C28H38N4O2/c1-18(14-21-15-19-6-3-4-8-25(19)32-21)22-16-24-23(28(34)10-5-7-20(22)17-28)9-11-27(24,33)12-13-31-26(29)30-2/h3-8,15,20,22-24,32-34H,1,9-14,16-17H2,2H3,(H3,29,30,31)/t20-,22+,23+,24+,27-,28-/m1/s1
InChIKeyHMJPSFIAIIJVKC-JFGBPZHBSA-N
MW462.64 g/mol
LogP3.67
Rot. Bonds6

About 1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine

1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine (PubChem CID 162983248) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine
PubChem CID162983248
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2[C@H](CC[C@@]2(O)CCN/C(N)=N/C)[C@@]2(O)CC=C[C@@H]1C2
InChIInChI=1S/C28H38N4O2/c1-18(14-21-15-19-6-3-4-8-25(19)32-21)22-16-24-23(28(34)10-5-7-20(22)17-28)9-11-27(24,33)12-13-31-26(29)30-2/h3-8,15,20,22-24,32-34H,1,9-14,16-17H2,2H3,(H3,29,30,31)/t20-,22+,23+,24+,27-,28-/m1/s1
InChIKeyHMJPSFIAIIJVKC-JFGBPZHBSA-N
XLogP3.67
TPSA106.66 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-[(1R,2S,4R,5R,6S,8R,9S)-1,4,5-trihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]guanidine
CID 162867053
1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
CID 162943165
1-[2-[(1R,2S,3R,6S,7R,8S,10S)-3,7-dihydroxy-10-[3-(1H-indol-2-yl)prop-1-en-2-yl]-7-methyl-3-tricyclo[6.2.2.02,6]dodecanyl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine
CID 163095556
(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 163038541
1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine
CID 163099011
(1R,2R,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162831789
1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162833898
2-(1H-indol-2-ylmethyl)-1-propylguanidine
CID 111087878
2-methyl-1-[(1'S,6'S,9'S,11'R,12'R,14'S,15'R,19'S)-11',12',15'-trihydroxy-2'-(1H-indol-2-ylmethyl)-15'-methylspiro[cyclopentane-1,4'-tetracyclo[9.6.2.01,6.014,19]nonadec-2-en-7-yne]-9'-yl]guanidine
CID 162836058
methyl 2-(1H-indol-2-ylmethyl)prop-2-enoate
CID 68733352
N'-hydroxy-2-(1H-indol-2-yl)ethanimidamide
CID 119086971
1-(3-hydroxypropyl)-2-methyl-3-[(1R,3R,7R,9R,10S,12S,13S,14R,17R)-9,10,17-trihydroxy-3-[3-(1H-indol-2-yl)prop-1-en-2-yl]-17-methyl-7-tetracyclo[10.4.1.03,14.09,13]heptadec-5-ynyl]guanidine
CID 162854385

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine (CID 162983248) is 1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine is C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2[C@H](CC[C@@]2(O)CCN/C(N)=N/C)[C@@]2(O)CC=C[C@@H]1C2.
What is the InChIKey of 1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine?
The InChIKey is HMJPSFIAIIJVKC-JFGBPZHBSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-18(14-21-15-19-6-3-4-8-25(19)32-21)22-16-24-23(28(34)10-5-7-20(22)17-28)9-11-27(24,33)12-13-31-26(29)30-2/h3-8,15,20,22-24,32-34H,1,9-14,16-17H2,2H3,(H3,29,30,31)/t20-,22+,23+,24+,27-,28-/m1/s1.
What are the key properties of 1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine?
1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine has a molecular weight of 462.64 g/mol, XLogP of 3.67, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 162983248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).