but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole

C20H23N3O6 — CID 70211736

IUPACbut-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
SMILESCC(C)N1CC=C(c2c[nH]c3c([N+](=O)[O-])cccc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19N3O2.C4H4O4/c1-11(2)18-8-6-12(7-9-18)14-10-17-16-13(14)4-3-5-15(16)19(20)21;5-3(6)1-2-4(7)8/h3-6,10-11,17H,7-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPUTUMDZJQLVYPW-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.29
Rot. Bonds5

About but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole

but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole (PubChem CID 70211736) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole.

Molecular Properties

Compound Namebut-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
PubChem CID70211736
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Namebut-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
SMILESCC(C)N1CC=C(c2c[nH]c3c([N+](=O)[O-])cccc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19N3O2.C4H4O4/c1-11(2)18-8-6-12(7-9-18)14-10-17-16-13(14)4-3-5-15(16)19(20)21;5-3(6)1-2-4(7)8/h3-6,10-11,17H,7-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPUTUMDZJQLVYPW-UHFFFAOYSA-N
XLogP3.29
TPSA136.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;7-nitro-2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 70211449
2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid
CID 103500138
(2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 71943403
7-nitro-1H-indole-3-carboxamide
CID 57287877
4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile
CID 18207037
but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide
CID 70105932
(2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 94618413
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351
1-[(1R)-1-(3-nitrophenyl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 8754233
(7-nitro-1H-indol-3-yl) formate
CID 174450911
(2S)-2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-propylpropanamide
CID 39998320
2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 56813191

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
The IUPAC name of but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole (CID 70211736) is but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole.
What is the SMILES notation for but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
The canonical SMILES for but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole is CC(C)N1CC=C(c2c[nH]c3c([N+](=O)[O-])cccc23)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
The InChIKey is PUTUMDZJQLVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.C4H4O4/c1-11(2)18-8-6-12(7-9-18)14-10-17-16-13(14)4-3-5-15(16)19(20)21;5-3(6)1-2-4(7)8/h3-6,10-11,17H,7-9H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole has a molecular weight of 401.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole is sourced from PubChem (CID 70211736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).