but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine

C17H21ClN2O5 — CID 67621135

IUPACbut-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine
SMILESCC(C)Oc1ccc2[nH]cc(CCN)c2c1Cl.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H17ClN2O.C4H4O4/c1-8(2)17-11-4-3-10-12(13(11)14)9(5-6-15)7-16-10;5-3(6)1-2-4(7)8/h3-4,7-8,16H,5-6,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyCZDHEPDMIVOOAL-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.82
Rot. Bonds6

About but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine

but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine (PubChem CID 67621135) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine
PubChem CID67621135
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Namebut-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine
SMILESCC(C)Oc1ccc2[nH]cc(CCN)c2c1Cl.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H17ClN2O.C4H4O4/c1-8(2)17-11-4-3-10-12(13(11)14)9(5-6-15)7-16-10;5-3(6)1-2-4(7)8/h3-4,7-8,16H,5-6,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyCZDHEPDMIVOOAL-UHFFFAOYSA-N
XLogP2.82
TPSA125.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-5-methoxy-1H-indol-3-yl)ethanamine
CID 23373069
3-(2-aminoethyl)-1H-indole-5-carboxamide;(Z)-but-2-enedioic acid
CID 11709509
bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol
CID 71308727
3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol
CID 166640054
(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid
CID 162510635
2-[4-chloro-5-(cyclopropylmethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid
CID 23373096
2-(4-chloro-5-fluoro-1H-indol-3-yl)acetic acid
CID 118833328
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
2-(4-bromo-5-propoxy-1H-indol-3-yl)ethanamine
CID 23373042
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)-N-(2-cyano-2,6,8-trimethyldecan-4-yl)propanamide
CID 129115154
2-(4-fluoro-5-methyl-1H-indol-3-yl)ethanamine
CID 15274380

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine?
The IUPAC name of but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine (CID 67621135) is but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine.
What is the SMILES notation for but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine?
The canonical SMILES for but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine is CC(C)Oc1ccc2[nH]cc(CCN)c2c1Cl.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine?
The InChIKey is CZDHEPDMIVOOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O.C4H4O4/c1-8(2)17-11-4-3-10-12(13(11)14)9(5-6-15)7-16-10;5-3(6)1-2-4(7)8/h3-4,7-8,16H,5-6,15H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine?
but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine has a molecular weight of 368.82 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-(4-chloro-5-propan-2-yloxy-1H-indol-3-yl)ethanamine is sourced from PubChem (CID 67621135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).