[(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium

C14H18IN2O2+ — CID 11783636

IUPAC[(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H](Cc1c[nH]c2c(I)cccc12)C(=O)O
InChIInChI=1S/C14H17IN2O2/c1-17(2,3)12(14(18)19)7-9-8-16-13-10(9)5-4-6-11(13)15/h4-6,8,12,16H,7H2,1-3H3/p+1/t12-/m0/s1
InChIKeyMCEBBCIJDLGHBS-LBPRGKRZSA-O
MW373.21 g/mol
LogP2.47
Rot. Bonds4

About [(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium

[(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium (PubChem CID 11783636) has the molecular formula C14H18IN2O2+ and a molecular weight of 373.21 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium
PubChem CID11783636
Molecular FormulaC14H18IN2O2+
Molecular Weight373.21 g/mol
Exact Mass373.04
IUPAC Name[(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H](Cc1c[nH]c2c(I)cccc12)C(=O)O
InChIInChI=1S/C14H17IN2O2/c1-17(2,3)12(14(18)19)7-9-8-16-13-10(9)5-4-6-11(13)15/h4-6,8,12,16H,7H2,1-3H3/p+1/t12-/m0/s1
InChIKeyMCEBBCIJDLGHBS-LBPRGKRZSA-O
XLogP2.47
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-(7-iodo-1H-indol-3-yl)propanoic acid
CID 11574284
[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 11812385
(2R)-1-(7-iodo-1H-indol-3-yl)-N,N-dimethylpropan-2-amine
CID 90144934
(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11510987
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 122499498
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142322
(2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
CID 76764121
(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid
CID 102224703
1-(7-hydroxy-1H-indol-3-yl)propan-2-ylcarbamic acid
CID 22014780
(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
CID 138470175
(7-acetyl-1H-indol-3-yl)methyl-trimethylazanium
CID 58533631

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium?
The IUPAC name of [(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium (CID 11783636) is [(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium.
What is the SMILES notation for [(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium?
The canonical SMILES for [(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium is C[N+](C)(C)[C@@H](Cc1c[nH]c2c(I)cccc12)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium?
The InChIKey is MCEBBCIJDLGHBS-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H17IN2O2/c1-17(2,3)12(14(18)19)7-9-8-16-13-10(9)5-4-6-11(13)15/h4-6,8,12,16H,7H2,1-3H3/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium?
[(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium has a molecular weight of 373.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-(7-iodo-1H-indol-3-yl)ethyl]-trimethylazanium is sourced from PubChem (CID 11783636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).