ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate

C27H30N4O3 — CID 67761076

IUPACethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(OC)nc1NC(C)Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H30N4O3/c1-4-34-27(32)29-23-14-15-25(33-3)30-26(23)28-19(2)16-21-18-31(17-20-10-6-5-7-11-20)24-13-9-8-12-22(21)24/h5-15,18-19H,4,16-17H2,1-3H3,(H,28,30)(H,29,32)
InChIKeyADRYPMXOFPEZTP-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.70
Rot. Bonds9

About ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate

ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate (PubChem CID 67761076) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate
PubChem CID67761076
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nameethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(OC)nc1NC(C)Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H30N4O3/c1-4-34-27(32)29-23-14-15-25(33-3)30-26(23)28-19(2)16-21-18-31(17-20-10-6-5-7-11-20)24-13-9-8-12-22(21)24/h5-15,18-19H,4,16-17H2,1-3H3,(H,28,30)(H,29,32)
InChIKeyADRYPMXOFPEZTP-UHFFFAOYSA-N
XLogP5.70
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate (CID 67761076) is ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate is CCOC(=O)Nc1ccc(OC)nc1NC(C)Cc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate?
The InChIKey is ADRYPMXOFPEZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-34-27(32)29-23-14-15-25(33-3)30-26(23)28-19(2)16-21-18-31(17-20-10-6-5-7-11-20)24-13-9-8-12-22(21)24/h5-15,18-19H,4,16-17H2,1-3H3,(H,28,30)(H,29,32).
What are the key properties of ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate?
ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate has a molecular weight of 458.56 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[1-(1-benzylindol-3-yl)propan-2-ylamino]-6-methoxy-3-pyridinyl]carbamate is sourced from PubChem (CID 67761076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).