3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate

C24H26IN3O3 — CID 54158887

IUPAC3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate
SMILESO=C(Nc1cccc2cc[nH]c12)OCCCN1CCC(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C24H26IN3O3/c25-20-7-5-18(6-8-20)23(29)19-10-14-28(15-11-19)13-2-16-31-24(30)27-21-4-1-3-17-9-12-26-22(17)21/h1,3-9,12,19,26H,2,10-11,13-16H2,(H,27,30)
InChIKeyONAJHUDQXOEIQR-UHFFFAOYSA-N
MW531.39 g/mol
LogP5.31
Rot. Bonds7

About 3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate

3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate (PubChem CID 54158887) has the molecular formula C24H26IN3O3 and a molecular weight of 531.39 g/mol. Its IUPAC name is 3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate.

Molecular Properties

Compound Name3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate
PubChem CID54158887
Molecular FormulaC24H26IN3O3
Molecular Weight531.39 g/mol
Exact Mass531.10
IUPAC Name3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate
SMILESO=C(Nc1cccc2cc[nH]c12)OCCCN1CCC(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C24H26IN3O3/c25-20-7-5-18(6-8-20)23(29)19-10-14-28(15-11-19)13-2-16-31-24(30)27-21-4-1-3-17-9-12-26-22(17)21/h1,3-9,12,19,26H,2,10-11,13-16H2,(H,27,30)
InChIKeyONAJHUDQXOEIQR-UHFFFAOYSA-N
XLogP5.31
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate
CID 54072288
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1H-indol-5-yl)carbamate
CID 54082392
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(2,3-dihydro-1H-indol-7-yl)carbamate
CID 54110968
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1-benzofuran-4-yl)carbamate
CID 54487038
3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1-benzofuran-4-yl)carbamate
CID 67841945
3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate
CID 67841973
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate
CID 54509594
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(2,3-dihydro-1H-indol-4-yl)carbamate
CID 54312444
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1H-indol-5-yl)carbamate
CID 54032136
2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
CID 54324228
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1-benzofuran-4-yl)carbamate
CID 54194189
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate
CID 54491556

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate?
The IUPAC name of 3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate (CID 54158887) is 3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate.
What is the SMILES notation for 3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate?
The canonical SMILES for 3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate is O=C(Nc1cccc2cc[nH]c12)OCCCN1CCC(C(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of 3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate?
The InChIKey is ONAJHUDQXOEIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26IN3O3/c25-20-7-5-18(6-8-20)23(29)19-10-14-28(15-11-19)13-2-16-31-24(30)27-21-4-1-3-17-9-12-26-22(17)21/h1,3-9,12,19,26H,2,10-11,13-16H2,(H,27,30).
What are the key properties of 3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate?
3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate has a molecular weight of 531.39 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate is sourced from PubChem (CID 54158887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).