N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide

C30H33N3O — CID 145323583

IUPACN-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide
SMILESC=C/C(=C\C=C/C)c1cn(CCCNC(=O)c2ccccccccc2)c2cnc(CC)cc12
InChIInChI=1S/C30H33N3O/c1-4-7-16-24(5-2)28-23-33(29-22-32-26(6-3)21-27(28)29)20-15-19-31-30(34)25-17-13-11-9-8-10-12-14-18-25/h4-5,7-14,16-18,21-23H,2,6,15,19-20H2,1,3H3,(H,31,34)/b7-4-,9-8-,10-8-,11-9-,12-10+,13-11+,14-12+,17-13+,18-14-,24-16+,25-17+,25-18+
InChIKeyNGSRNGVRHIYHMM-LEMSDKFOSA-N
MW451.61 g/mol
LogP6.69
Rot. Bonds9

About N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide

N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide (PubChem CID 145323583) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide.

Molecular Properties

Compound NameN-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide
PubChem CID145323583
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC NameN-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide
SMILESC=C/C(=C\C=C/C)c1cn(CCCNC(=O)c2ccccccccc2)c2cnc(CC)cc12
InChIInChI=1S/C30H33N3O/c1-4-7-16-24(5-2)28-23-33(29-22-32-26(6-3)21-27(28)29)20-15-19-31-30(34)25-17-13-11-9-8-10-12-14-18-25/h4-5,7-14,16-18,21-23H,2,6,15,19-20H2,1,3H3,(H,31,34)/b7-4-,9-8-,10-8-,11-9-,12-10+,13-11+,14-12+,17-13+,18-14-,24-16+,25-17+,25-18+
InChIKeyNGSRNGVRHIYHMM-LEMSDKFOSA-N
XLogP6.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide?
The IUPAC name of N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide (CID 145323583) is N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide.
What is the SMILES notation for N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide?
The canonical SMILES for N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide is C=C/C(=C\C=C/C)c1cn(CCCNC(=O)c2ccccccccc2)c2cnc(CC)cc12.
What is the InChIKey of N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide?
The InChIKey is NGSRNGVRHIYHMM-LEMSDKFOSA-N. The full InChI is InChI=1S/C30H33N3O/c1-4-7-16-24(5-2)28-23-33(29-22-32-26(6-3)21-27(28)29)20-15-19-31-30(34)25-17-13-11-9-8-10-12-14-18-25/h4-5,7-14,16-18,21-23H,2,6,15,19-20H2,1,3H3,(H,31,34)/b7-4-,9-8-,10-8-,11-9-,12-10+,13-11+,14-12+,17-13+,18-14-,24-16+,25-17+,25-18+.
What are the key properties of N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide?
N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide has a molecular weight of 451.61 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclodecapentaenecarboxamide is sourced from PubChem (CID 145323583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).