N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide

C21H26N5O4+ — CID 167997146

IUPACN-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)NC3CCN(C4C=[N+](C)C(=O)N(C)C4=O)CC3)[nH]c2c1
InChIInChI=1S/C21H25N5O4/c1-24-12-18(20(28)25(2)21(24)29)26-8-6-14(7-9-26)22-19(27)17-10-13-4-5-15(30-3)11-16(13)23-17/h4-5,10-12,14,18H,6-9H2,1-3H3,(H-,22,23,27)/p+1
InChIKeyKIQPJYKMQHEGEJ-UHFFFAOYSA-O
MW412.47 g/mol
LogP1.04
Rot. Bonds4

About N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide

N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide (PubChem CID 167997146) has the molecular formula C21H26N5O4+ and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide
PubChem CID167997146
Molecular FormulaC21H26N5O4+
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC NameN-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)NC3CCN(C4C=[N+](C)C(=O)N(C)C4=O)CC3)[nH]c2c1
InChIInChI=1S/C21H25N5O4/c1-24-12-18(20(28)25(2)21(24)29)26-8-6-14(7-9-26)22-19(27)17-10-13-4-5-15(30-3)11-16(13)23-17/h4-5,10-12,14,18H,6-9H2,1-3H3,(H-,22,23,27)/p+1
InChIKeyKIQPJYKMQHEGEJ-UHFFFAOYSA-O
XLogP1.04
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-6-methoxy-1H-indole-2-carboxamide
CID 139008147
6-methoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 91818060
N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-6-methoxy-1H-indole-2-carboxamide
CID 124875145
N-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-methoxy-1H-indole-2-carboxamide
CID 97040111
N-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-methoxy-1H-indole-2-carboxamide
CID 71785787
N-[(1R,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-methoxy-1H-indole-2-carboxamide
CID 97040108
6-(4-methoxyphenyl)-N-[(3S)-1-pentylpyrrolidin-3-yl]-1H-indole-2-carboxamide
CID 164546960
N-[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-6-methoxy-1H-indole-2-carboxamide
CID 125431301
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-2-carboxamide
CID 4908880
(2R)-N-cyclohexyl-2-[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 92503737
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34506263
6-methoxy-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4905349

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide (CID 167997146) is N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide is COc1ccc2cc(C(=O)NC3CCN(C4C=[N+](C)C(=O)N(C)C4=O)CC3)[nH]c2c1.
What is the InChIKey of N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide?
The InChIKey is KIQPJYKMQHEGEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N5O4/c1-24-12-18(20(28)25(2)21(24)29)26-8-6-14(7-9-26)22-19(27)17-10-13-4-5-15(30-3)11-16(13)23-17/h4-5,10-12,14,18H,6-9H2,1-3H3,(H-,22,23,27)/p+1.
What are the key properties of N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide?
N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 167997146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).