(E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine

C21H26N2O4 — CID 6446436

IUPAC(E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine
SMILESCc1ccc2c(c1)-c1c(ccn1C[C@H](C)N)C2(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2.C4H4O4/c1-11-5-6-14-13(9-11)16-15(17(14,3)4)7-8-19(16)10-12(2)18;5-3(6)1-2-4(7)8/h5-9,12H,10,18H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1
InChIKeySACMXZDUZMBKSI-GYDOPSIJSA-N
MW370.45 g/mol
LogP3.16
Rot. Bonds4

About (E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine

(E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine (PubChem CID 6446436) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine
PubChem CID6446436
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine
SMILESCc1ccc2c(c1)-c1c(ccn1C[C@H](C)N)C2(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2.C4H4O4/c1-11-5-6-14-13(9-11)16-15(17(14,3)4)7-8-19(16)10-12(2)18;5-3(6)1-2-4(7)8/h5-9,12H,10,18H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1
InChIKeySACMXZDUZMBKSI-GYDOPSIJSA-N
XLogP3.16
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine (CID 6446436) is (E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine is Cc1ccc2c(c1)-c1c(ccn1C[C@H](C)N)C2(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine?
The InChIKey is SACMXZDUZMBKSI-GYDOPSIJSA-N. The full InChI is InChI=1S/C17H22N2.C4H4O4/c1-11-5-6-14-13(9-11)16-15(17(14,3)4)7-8-19(16)10-12(2)18;5-3(6)1-2-4(7)8/h5-9,12H,10,18H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine?
(E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine has a molecular weight of 370.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(2S)-1-(4,4,7-trimethylindeno[1,2-b]pyrrol-1-yl)propan-2-amine is sourced from PubChem (CID 6446436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).