(E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol

C21H28N2O5 — CID 19828708

IUPAC(E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol
SMILESCCCN(CCC)C1Cc2c[nH]c3ccc(O)c(c23)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H24N2O.C4H4O4/c1-3-7-19(8-4-2)13-9-12-11-18-15-5-6-16(20)14(10-13)17(12)15;5-3(6)1-2-4(7)8/h5-6,11,13,18,20H,3-4,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRPQQJDHRWJHUHF-WLHGVMLRSA-N
MW388.46 g/mol
LogP3.17
Rot. Bonds7

About (E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol

(E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol (PubChem CID 19828708) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol
PubChem CID19828708
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol
SMILESCCCN(CCC)C1Cc2c[nH]c3ccc(O)c(c23)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H24N2O.C4H4O4/c1-3-7-19(8-4-2)13-9-12-11-18-15-5-6-16(20)14(10-13)17(12)15;5-3(6)1-2-4(7)8/h5-6,11,13,18,20H,3-4,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRPQQJDHRWJHUHF-WLHGVMLRSA-N
XLogP3.17
TPSA113.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.17
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

4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
CID 23358090
(4R)-4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbaldehyde
CID 10613080
1-[4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl]-2-methylpropan-1-one
CID 19750794
[4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl] benzoate
CID 19828707
N'-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)-N'-propylethane-1,2-diamine
CID 15622235
4-[ethyl(methyl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxylic acid
CID 23358101
(4R)-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
CID 18656666
1-[7-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indol-1-yl]ethanone
CID 19041535
4-[ethyl(methyl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
CID 21460821
6-methoxy-N,N-dimethyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine;oxalic acid
CID 13356525
2-[2,3-dihydro-1H-inden-2-yl(propyl)amino]acetic acid
CID 65065076
N,N-diethyl-3-[methyl(1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propanamide
CID 163192742

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol?
The IUPAC name of (E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol (CID 19828708) is (E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol?
The canonical SMILES for (E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol is CCCN(CCC)C1Cc2c[nH]c3ccc(O)c(c23)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol?
The InChIKey is RPQQJDHRWJHUHF-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H24N2O.C4H4O4/c1-3-7-19(8-4-2)13-9-12-11-18-15-5-6-16(20)14(10-13)17(12)15;5-3(6)1-2-4(7)8/h5-6,11,13,18,20H,3-4,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol?
(E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol has a molecular weight of 388.46 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol is sourced from PubChem (CID 19828708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).